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

C13H15N3O2S — CID 79018474

IUPAC2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-c2nnc(SCC(=O)O)n2C)c(C)c1
InChIInChI=1S/C13H15N3O2S/c1-8-4-5-10(9(2)6-8)12-14-15-13(16(12)3)19-7-11(17)18/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyXHPUKUHSMJKSNN-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.28
Rot. Bonds4

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

2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79018474) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79018474
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-c2nnc(SCC(=O)O)n2C)c(C)c1
InChIInChI=1S/C13H15N3O2S/c1-8-4-5-10(9(2)6-8)12-14-15-13(16(12)3)19-7-11(17)18/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyXHPUKUHSMJKSNN-UHFFFAOYSA-N
XLogP2.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114028037
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959
2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018402
2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114024661
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[5-(3,5-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107704702
2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392933
2-[[4-methyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393047
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]acetate
CID 6952093

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79018474) is 2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(-c2nnc(SCC(=O)O)n2C)c(C)c1.
What is the InChIKey of 2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XHPUKUHSMJKSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-4-5-10(9(2)6-8)12-14-15-13(16(12)3)19-7-11(17)18/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 277.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79018474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).