3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

C10H8ClN3O2S — CID 63090371

IUPAC3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)cc2Cl)n[nH]1
InChIInChI=1S/C10H8ClN3O2S/c1-5-12-10(14-13-5)17-8-3-2-6(9(15)16)4-7(8)11/h2-4H,1H3,(H,15,16)(H,12,13,14)
InChIKeyMLTQGIBOKLTVAZ-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.62
Rot. Bonds3

About 3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 63090371) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is 3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID63090371
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Name3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)cc2Cl)n[nH]1
InChIInChI=1S/C10H8ClN3O2S/c1-5-12-10(14-13-5)17-8-3-2-6(9(15)16)4-7(8)11/h2-4H,1H3,(H,15,16)(H,12,13,14)
InChIKeyMLTQGIBOKLTVAZ-UHFFFAOYSA-N
XLogP2.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 63090371) is 3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cc1nc(Sc2ccc(C(=O)O)cc2Cl)n[nH]1.
What is the InChIKey of 3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is MLTQGIBOKLTVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c1-5-12-10(14-13-5)17-8-3-2-6(9(15)16)4-7(8)11/h2-4H,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 269.71 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 63090371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).