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

C10H10N4O2S — CID 715405

IUPACmethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C10H10N4O2S/c1-16-8(15)6-17-10-12-9(13-14-10)7-2-4-11-5-3-7/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyKYMQKLFVQOSLHS-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.13
Rot. Bonds4

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

methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 715405) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID715405
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Namemethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C10H10N4O2S/c1-16-8(15)6-17-10-12-9(13-14-10)7-2-4-11-5-3-7/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyKYMQKLFVQOSLHS-UHFFFAOYSA-N
XLogP1.13
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5-pyridin-4-yl-1H-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

Related Compounds

N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
ethyl {[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 865924
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
3-(Cinnamylthio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2034924
Isopropyl ((4-amino-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 934306
5-(4-Pyridinyl)-1H-1,2,4-triazole-3-acetic acid ethyl ester
CID 1483530
2-(5-Pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 856100
N-(2-Ethyl-phenyl)-2-(5-pyridin-3-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 864781
1-Morpholin-4-yl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 893404
2-(4-Amino-5-(2-pyridyl)-1,2,4-triazol-3-ylthio)acetamide
CID 934561
N-(4-Fluoro-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 967615
N-Tert-butyl-2-{[4-ethyl-5-(pyridin-4-YL)-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1154989

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 715405) is methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is COC(=O)CSc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is KYMQKLFVQOSLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-16-8(15)6-17-10-12-9(13-14-10)7-2-4-11-5-3-7/h2-5H,6H2,1H3,(H,12,13,14).
What are the key properties of methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 250.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 715405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).