2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid

C12H11FN4O2S — CID 91374122

IUPAC2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1CSc1nnnn1C1CC1
InChIInChI=1S/C12H11FN4O2S/c13-8-1-4-10(11(18)19)7(5-8)6-20-12-14-15-16-17(12)9-2-3-9/h1,4-5,9H,2-3,6H2,(H,18,19)
InChIKeyOCLMLVXZPVOOML-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.14
Rot. Bonds5

About 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid

2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid (PubChem CID 91374122) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid
PubChem CID91374122
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1CSc1nnnn1C1CC1
InChIInChI=1S/C12H11FN4O2S/c13-8-1-4-10(11(18)19)7(5-8)6-20-12-14-15-16-17(12)9-2-3-9/h1,4-5,9H,2-3,6H2,(H,18,19)
InChIKeyOCLMLVXZPVOOML-UHFFFAOYSA-N
XLogP2.14
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-{[(1-cyclohexyl-1H-tetrazol-5-yl)thio]methyl}benzoic acid
CID 671906
(3-Oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate
CID 23502555
2-[(1-Methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid
CID 23502619
2-[(1-Cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoro-3-(3-oxocyclohexen-1-yl)benzoic acid
CID 69993038
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-(5-fluoro-2-hydroxyphenyl)ethanone
CID 43654843
Methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
CID 53614520
Methyl 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
CID 53622716
5-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 55170396
5-Fluoro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 55173286
4-Fluoro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 55181481
Methyl 5-fluoro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 60248937
2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-3-fluorobenzoic acid
CID 62648583

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid (CID 91374122) is 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1CSc1nnnn1C1CC1.
What is the InChIKey of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid?
The InChIKey is OCLMLVXZPVOOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c13-8-1-4-10(11(18)19)7(5-8)6-20-12-14-15-16-17(12)9-2-3-9/h1,4-5,9H,2-3,6H2,(H,18,19).
What are the key properties of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid?
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 91374122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).