3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C9H11N5OS — CID 62883889

IUPAC3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ncccc2N)n[nH]c1=O
InChIInChI=1S/C9H11N5OS/c1-2-14-8(15)12-13-9(14)16-7-6(10)4-3-5-11-7/h3-5H,2,10H2,1H3,(H,12,15)
InChIKeyLESGAYWZSGOZPT-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.72
Rot. Bonds3

About 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62883889) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62883889
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ncccc2N)n[nH]c1=O
InChIInChI=1S/C9H11N5OS/c1-2-14-8(15)12-13-9(14)16-7-6(10)4-3-5-11-7/h3-5H,2,10H2,1H3,(H,12,15)
InChIKeyLESGAYWZSGOZPT-UHFFFAOYSA-N
XLogP0.72
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one 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 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 62883889) is 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ncccc2N)n[nH]c1=O.
What is the InChIKey of 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is LESGAYWZSGOZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-2-14-8(15)12-13-9(14)16-7-6(10)4-3-5-11-7/h3-5H,2,10H2,1H3,(H,12,15).
What are the key properties of 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 237.29 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).