methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C10H11N5O2S — CID 662805

IUPACmethyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccncc2)n1N
InChIInChI=1S/C10H11N5O2S/c1-17-8(16)6-18-10-14-13-9(15(10)11)7-2-4-12-5-3-7/h2-5H,6,11H2,1H3
InChIKeyBKQHBRIPRHQTNH-UHFFFAOYSA-N
MW265.30 g/mol
LogP0.32
Rot. Bonds4

About methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 662805) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID662805
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Namemethyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccncc2)n1N
InChIInChI=1S/C10H11N5O2S/c1-17-8(16)6-18-10-14-13-9(15(10)11)7-2-4-12-5-3-7/h2-5H,6,11H2,1H3
InChIKeyBKQHBRIPRHQTNH-UHFFFAOYSA-N
XLogP0.32
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate 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 methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 662805) is methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccncc2)n1N.
What is the InChIKey of methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is BKQHBRIPRHQTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-17-8(16)6-18-10-14-13-9(15(10)11)7-2-4-12-5-3-7/h2-5H,6,11H2,1H3.
What are the key properties of methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 265.30 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 662805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).