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

C12H12ClN3O3S — CID 62947769

IUPAC2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCC(C)n1c(Sc2ccc(C(=O)O)c(Cl)c2)n[nH]c1=O
InChIInChI=1S/C12H12ClN3O3S/c1-6(2)16-11(19)14-15-12(16)20-7-3-4-8(10(17)18)9(13)5-7/h3-6H,1-2H3,(H,14,19)(H,17,18)
InChIKeyMVKCGFGKPHCMDM-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.66
Rot. Bonds4

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

2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 62947769) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID62947769
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCC(C)n1c(Sc2ccc(C(=O)O)c(Cl)c2)n[nH]c1=O
InChIInChI=1S/C12H12ClN3O3S/c1-6(2)16-11(19)14-15-12(16)20-7-3-4-8(10(17)18)9(13)5-7/h3-6H,1-2H3,(H,14,19)(H,17,18)
InChIKeyMVKCGFGKPHCMDM-UHFFFAOYSA-N
XLogP2.66
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 62947769) is 2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is CC(C)n1c(Sc2ccc(C(=O)O)c(Cl)c2)n[nH]c1=O.
What is the InChIKey of 2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is MVKCGFGKPHCMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-6(2)16-11(19)14-15-12(16)20-7-3-4-8(10(17)18)9(13)5-7/h3-6H,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 313.77 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 62947769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).