3-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}propanoic acid

3-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}propanoic acid

CAS: 797806-64-5

Formula: C7H6F3N3O3S

SMILES: OC(=O)CCC(=O)NC1=NN=C(S1)C(F)(F)F

IUPAC: 3-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}propanoic acid

InChI: InChI=1S/C7H6F3N3O3S/c8-7(9,10)5-12-13-6(17-5)11-3(14)1-2-4(15)16/h1-2H2,(H,15,16)(H,11,13,14)

Composition: C (31.23%), H (2.25%), F (21.17%), N (15.61%), O (17.83%), S (11.91%)

Molar Mass: 269.2

Atom Count: 23

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	269.008196728
Formal Charge	0
FSP3	0.43
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	PTYFZPOMQNHYHW-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	52.07
Topological Polar Surface Area	92.18
Polarizability	18.28
Ring Count	1
Rotatable Bond Count	5

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MATRIX SCIENTIFIC

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