2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H16N4O2S — CID 29075150

IUPAC2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1Cc1ccccn1
InChIInChI=1S/C13H16N4O2S/c1-2-5-11-15-16-13(20-9-12(18)19)17(11)8-10-6-3-4-7-14-10/h3-4,6-7H,2,5,8-9H2,1H3,(H,18,19)
InChIKeyWJDNTXYXABMQHH-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.85
Rot. Bonds7

About 2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075150) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075150
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1Cc1ccccn1
InChIInChI=1S/C13H16N4O2S/c1-2-5-11-15-16-13(20-9-12(18)19)17(11)8-10-6-3-4-7-14-10/h3-4,6-7H,2,5,8-9H2,1H3,(H,18,19)
InChIKeyWJDNTXYXABMQHH-UHFFFAOYSA-N
XLogP1.85
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-propyl-4-(pyridin-2-ylmethyl)-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-[[4-[(1-methylimidazol-2-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296106
2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43524503
2-[[4-(2,3-dimethylbutyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597798
2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81344436
2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106034019
2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149443
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-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63329977

Frequently Asked Questions

What is the IUPAC name of 2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075150) is 2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1Cc1ccccn1.
What is the InChIKey of 2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WJDNTXYXABMQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-5-11-15-16-13(20-9-12(18)19)17(11)8-10-6-3-4-7-14-10/h3-4,6-7H,2,5,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).