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

C13H16N4O2S — CID 64573474

IUPAC2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(CCn2c(N)nnc2SCC(=O)O)c1
InChIInChI=1S/C13H16N4O2S/c1-9-3-2-4-10(7-9)5-6-17-12(14)15-16-13(17)20-8-11(18)19/h2-4,7H,5-6,8H2,1H3,(H2,14,15)(H,18,19)
InChIKeyWKKXBRLBJMGNMO-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.59
Rot. Bonds6

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

2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573474) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573474
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(CCn2c(N)nnc2SCC(=O)O)c1
InChIInChI=1S/C13H16N4O2S/c1-9-3-2-4-10(7-9)5-6-17-12(14)15-16-13(17)20-8-11(18)19/h2-4,7H,5-6,8H2,1H3,(H2,14,15)(H,18,19)
InChIKeyWKKXBRLBJMGNMO-UHFFFAOYSA-N
XLogP1.59
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-amino-4-[2-(3-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-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573255
2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62314299
2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573041
2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337005
2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114129813
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-[2-(5-bromothiophen-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114139711
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221
2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573917

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573474) is 2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cccc(CCn2c(N)nnc2SCC(=O)O)c1.
What is the InChIKey of 2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WKKXBRLBJMGNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-3-2-4-10(7-9)5-6-17-12(14)15-16-13(17)20-8-11(18)19/h2-4,7H,5-6,8H2,1H3,(H2,14,15)(H,18,19).
What are the key properties of 2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).