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

C13H16N4O3S — CID 64573041

IUPAC2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(CCn2c(N)nnc2SCC(=O)O)cc1
InChIInChI=1S/C13H16N4O3S/c1-20-10-4-2-9(3-5-10)6-7-17-12(14)15-16-13(17)21-8-11(18)19/h2-5H,6-8H2,1H3,(H2,14,15)(H,18,19)
InChIKeyUHJZEHIDNCLKDU-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.29
Rot. Bonds7

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

2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573041) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573041
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(CCn2c(N)nnc2SCC(=O)O)cc1
InChIInChI=1S/C13H16N4O3S/c1-20-10-4-2-9(3-5-10)6-7-17-12(14)15-16-13(17)21-8-11(18)19/h2-5H,6-8H2,1H3,(H2,14,15)(H,18,19)
InChIKeyUHJZEHIDNCLKDU-UHFFFAOYSA-N
XLogP1.29
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-4-[2-(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573255
2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573474
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-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337196
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102701041
2-[[5-amino-4-(4-propylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572832
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865042

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573041) is 2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(CCn2c(N)nnc2SCC(=O)O)cc1.
What is the InChIKey of 2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UHJZEHIDNCLKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-20-10-4-2-9(3-5-10)6-7-17-12(14)15-16-13(17)21-8-11(18)19/h2-5H,6-8H2,1H3,(H2,14,15)(H,18,19).
What are the key properties of 2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 308.36 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).