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3-[7-(4-acetamidophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

3-[7-(4-acetamidophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

CAS: 1245807-23-1

Formula: C16H15N5O3

SMILES: CC(=O)NC1=CC=C(C=C1)C1=CC=NC2=NC(CCC(O)=O)=NN12

IUPAC: 3-[7-(4-acetamidophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

InChI: InChI=1S/C16H15N5O3/c1-10(22)18-12-4-2-11(3-5-12)13-8-9-17-16-19-14(20-21(13)16)6-7-15(23)24/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,23,24)

Composition: C (59.07%), H (4.65%), N (21.53%), O (14.75%)

Molar Mass: 325.328

Atom Count: 39

Heavy Atom Count: 24

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 325.117489363
Formal Charge 0
FSP3 0.19
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey ILZBPAYMRDPDSV-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 99
Topological Polar Surface Area 109.48
Polarizability 33.39
Ring Count 3
Rotatable Bond Count 5

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Crea-Chim UAB
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