4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one

C14H18N4OS — CID 62884640

IUPAC4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCNC(C)c1ccccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H18N4OS/c1-9(15-2)11-5-3-4-6-12(11)20-14-17-16-13(19)18(14)10-7-8-10/h3-6,9-10,15H,7-8H2,1-2H3,(H,16,19)
InChIKeyYQMOXMCGDKETBM-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.34
Rot. Bonds5

About 4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 62884640) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID62884640
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCNC(C)c1ccccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H18N4OS/c1-9(15-2)11-5-3-4-6-12(11)20-14-17-16-13(19)18(14)10-7-8-10/h3-6,9-10,15H,7-8H2,1-2H3,(H,16,19)
InChIKeyYQMOXMCGDKETBM-UHFFFAOYSA-N
XLogP2.34
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-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-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 62884640) is 4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CNC(C)c1ccccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is YQMOXMCGDKETBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9(15-2)11-5-3-4-6-12(11)20-14-17-16-13(19)18(14)10-7-8-10/h3-6,9-10,15H,7-8H2,1-2H3,(H,16,19).
What are the key properties of 4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 290.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).