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

C11H10ClN3O3S — CID 136674884

IUPAC2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nc(-c2ccc(O)c(Cl)c2)nc1SCC(=O)O
InChIInChI=1S/C11H10ClN3O3S/c1-15-11(19-5-9(17)18)13-10(14-15)6-2-3-8(16)7(12)4-6/h2-4,16H,5H2,1H3,(H,17,18)
InChIKeyVWDOBMPBWQNTAK-UHFFFAOYSA-N
MW299.74 g/mol
LogP2.02
Rot. Bonds4

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

2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 136674884) has the molecular formula C11H10ClN3O3S and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID136674884
Molecular FormulaC11H10ClN3O3S
Molecular Weight299.74 g/mol
Exact Mass299.01
IUPAC Name2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nc(-c2ccc(O)c(Cl)c2)nc1SCC(=O)O
InChIInChI=1S/C11H10ClN3O3S/c1-15-11(19-5-9(17)18)13-10(14-15)6-2-3-8(16)7(12)4-6/h2-4,16H,5H2,1H3,(H,17,18)
InChIKeyVWDOBMPBWQNTAK-UHFFFAOYSA-N
XLogP2.02
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431601
2-[[2-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431584
2-[[5-(2-hydroxy-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136674887
2-[[5-(4-chloro-2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431633
2-[[2-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602424
2-[[5-(2-bromofuran-3-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106854915
2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602528
2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104602479
2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602543
2-[[5-(2,6-difluoro-3-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602471
2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602207
2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602319

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 136674884) is 2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1nc(-c2ccc(O)c(Cl)c2)nc1SCC(=O)O.
What is the InChIKey of 2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VWDOBMPBWQNTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S/c1-15-11(19-5-9(17)18)13-10(14-15)6-2-3-8(16)7(12)4-6/h2-4,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 299.74 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 136674884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).