4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one

C10H17N3OS — CID 17416585

IUPAC4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H17N3OS/c1-7(2)5-6-15-10-12-11-9(14)13(10)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,11,14)
InChIKeyOPINWOCQLYXMAQ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.04
Rot. Bonds5

About 4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 17416585) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID17416585
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H17N3OS/c1-7(2)5-6-15-10-12-11-9(14)13(10)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,11,14)
InChIKeyOPINWOCQLYXMAQ-UHFFFAOYSA-N
XLogP2.04
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-cyclopropyl-3-(3-methylbutylsulfanyl)-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 4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one (CID 17416585) is 4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one is CC(C)CCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is OPINWOCQLYXMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-7(2)5-6-15-10-12-11-9(14)13(10)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 227.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 17416585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).