2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid

C12H10ClN3O4S — CID 56694766

IUPAC2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cccc(Cl)c2)n1CC(=O)O
InChIInChI=1S/C12H10ClN3O4S/c13-8-3-1-2-7(4-8)11-14-15-12(21-6-10(19)20)16(11)5-9(17)18/h1-4H,5-6H2,(H,17,18)(H,19,20)
InChIKeyJKDXRFICQTYEFN-UHFFFAOYSA-N
MW327.75 g/mol
LogP1.86
Rot. Bonds6

About 2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid

2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid (PubChem CID 56694766) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is 2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid
PubChem CID56694766
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC Name2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cccc(Cl)c2)n1CC(=O)O
InChIInChI=1S/C12H10ClN3O4S/c13-8-3-1-2-7(4-8)11-14-15-12(21-6-10(19)20)16(11)5-9(17)18/h1-4H,5-6H2,(H,17,18)(H,19,20)
InChIKeyJKDXRFICQTYEFN-UHFFFAOYSA-N
XLogP1.86
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263255
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2590699
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3605129
2-[2-(3-chlorophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 94748134
2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107939444
2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391760
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
2-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19728511
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 41231546
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid (CID 56694766) is 2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid is O=C(O)CSc1nnc(-c2cccc(Cl)c2)n1CC(=O)O.
What is the InChIKey of 2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid?
The InChIKey is JKDXRFICQTYEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c13-8-3-1-2-7(4-8)11-14-15-12(21-6-10(19)20)16(11)5-9(17)18/h1-4H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid?
2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid has a molecular weight of 327.75 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid is sourced from PubChem (CID 56694766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).