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

C14H17N3O3S — CID 653660

IUPAC2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(COc2ccccc2C)nnc1SCC(=O)O
InChIInChI=1S/C14H17N3O3S/c1-3-17-12(15-16-14(17)21-9-13(18)19)8-20-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyPQUKAEAYCCOVFY-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.36
Rot. Bonds7

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

2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 653660) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID653660
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(COc2ccccc2C)nnc1SCC(=O)O
InChIInChI=1S/C14H17N3O3S/c1-3-17-12(15-16-14(17)21-9-13(18)19)8-20-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyPQUKAEAYCCOVFY-UHFFFAOYSA-N
XLogP2.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 653660) is 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(COc2ccccc2C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PQUKAEAYCCOVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-17-12(15-16-14(17)21-9-13(18)19)8-20-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 307.38 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 653660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).