4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid

C10H9FN4O2S — CID 106698612

IUPAC4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESNc1nc(SCc2ccc(C(=O)O)c(F)c2)n[nH]1
InChIInChI=1S/C10H9FN4O2S/c11-7-3-5(1-2-6(7)8(16)17)4-18-10-13-9(12)14-15-10/h1-3H,4H2,(H,16,17)(H3,12,13,14,15)
InChIKeyFJCKEFHZZHJDMO-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.52
Rot. Bonds4

About 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid

4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid (PubChem CID 106698612) has the molecular formula C10H9FN4O2S and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
PubChem CID106698612
Molecular FormulaC10H9FN4O2S
Molecular Weight268.27 g/mol
Exact Mass268.04
IUPAC Name4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESNc1nc(SCc2ccc(C(=O)O)c(F)c2)n[nH]1
InChIInChI=1S/C10H9FN4O2S/c11-7-3-5(1-2-6(7)8(16)17)4-18-10-13-9(12)14-15-10/h1-3H,4H2,(H,16,17)(H3,12,13,14,15)
InChIKeyFJCKEFHZZHJDMO-UHFFFAOYSA-N
XLogP1.52
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43248821
2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698663
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide
CID 105352433
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698661
2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
CID 106698607
2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 106698582
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731342
4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 106698577
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 7704457
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 4041383
2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 106698646

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid (CID 106698612) is 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid is Nc1nc(SCc2ccc(C(=O)O)c(F)c2)n[nH]1.
What is the InChIKey of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The InChIKey is FJCKEFHZZHJDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2S/c11-7-3-5(1-2-6(7)8(16)17)4-18-10-13-9(12)14-15-10/h1-3H,4H2,(H,16,17)(H3,12,13,14,15).
What are the key properties of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid?
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).