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

C15H19N3O2S — CID 79757732

IUPAC2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCc1ccccc1C
InChIInChI=1S/C15H19N3O2S/c1-3-13-16-17-15(21-10-14(19)20)18(13)9-8-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyCMOFGZDNDWWOAI-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.57
Rot. Bonds7

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

2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79757732) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79757732
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCc1ccccc1C
InChIInChI=1S/C15H19N3O2S/c1-3-13-16-17-15(21-10-14(19)20)18(13)9-8-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyCMOFGZDNDWWOAI-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60902600
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[5-ethyl-4-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60914108
2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61474640
2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 80689371
2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63240226
2-[[5-[(2-fluorophenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392851
2-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106262014
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[[2-methyl-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602502
2-[[4-(4-ethoxy-4-oxobutyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64580107

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79757732) is 2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CCc1ccccc1C.
What is the InChIKey of 2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CMOFGZDNDWWOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-13-16-17-15(21-10-14(19)20)18(13)9-8-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79757732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).