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methyl 3-(4-{[1,1'-biphenyl]-4-carbonyl}-1,2,3-triazol-1-yl)thiophene-2-carboxylate

methyl 3-(4-{[1,1'-biphenyl]-4-carbonyl}-1,2,3-triazol-1-yl)thiophene-2-carboxylate

CAS: 439111-70-3

Formula: C21H15N3O3S

SMILES: COC(=O)C1=C(C=CS1)N1C=C(N=N1)C(=O)C1=CC=C(C=C1)C1=CC=CC=C1

IUPAC: methyl 3-(4-{[1,1'-biphenyl]-4-carbonyl}-1H-1,2,3-triazol-1-yl)thiophene-2-carboxylate

InChI: InChI=1S/C21H15N3O3S/c1-27-21(26)20-18(11-12-28-20)24-13-17(22-23-24)19(25)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3

Composition: C (64.77%), H (3.88%), N (10.79%), O (12.32%), S (8.23%)

Molar Mass: 389.43

Atom Count: 43

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 389.083412529
Formal Charge 0
FSP3 0.05
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey PQEPDTQEZQTNEX-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 107.03
Topological Polar Surface Area 74.08
Polarizability 42.22
Ring Count 4
Rotatable Bond Count 6

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