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

C12H12ClN3O2S — CID 114028037

IUPAC2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(Cl)ccc1-c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C12H12ClN3O2S/c1-7-5-8(13)3-4-9(7)11-14-15-12(16(11)2)19-6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyLXPPJQHETVPLCF-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.62
Rot. Bonds4

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

2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114028037) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114028037
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(Cl)ccc1-c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C12H12ClN3O2S/c1-7-5-8(13)3-4-9(7)11-14-15-12(16(11)2)19-6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyLXPPJQHETVPLCF-UHFFFAOYSA-N
XLogP2.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114024661
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018474
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79021174
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018402
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959
2-[[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018417
2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392825
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19731542

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114028037) is 2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc(Cl)ccc1-c1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LXPPJQHETVPLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-7-5-8(13)3-4-9(7)11-14-15-12(16(11)2)19-6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.77 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114028037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).