2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one

C19H21N5OS — CID 146132096

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one
SMILESCc1ccc2nc(SCc3nnc(C4CC4)n3C3CC3)n(C)c(=O)c2c1
InChIInChI=1S/C19H21N5OS/c1-11-3-8-15-14(9-11)18(25)23(2)19(20-15)26-10-16-21-22-17(12-4-5-12)24(16)13-6-7-13/h3,8-9,12-13H,4-7,10H2,1-2H3
InChIKeyBYCSRTZDJLJESU-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.34
Rot. Bonds5

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one (PubChem CID 146132096) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one
PubChem CID146132096
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one
SMILESCc1ccc2nc(SCc3nnc(C4CC4)n3C3CC3)n(C)c(=O)c2c1
InChIInChI=1S/C19H21N5OS/c1-11-3-8-15-14(9-11)18(25)23(2)19(20-15)26-10-16-21-22-17(12-4-5-12)24(16)13-6-7-13/h3,8-9,12-13H,4-7,10H2,1-2H3
InChIKeyBYCSRTZDJLJESU-UHFFFAOYSA-N
XLogP3.34
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-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 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one (CID 146132096) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one is Cc1ccc2nc(SCc3nnc(C4CC4)n3C3CC3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one?
The InChIKey is BYCSRTZDJLJESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-11-3-8-15-14(9-11)18(25)23(2)19(20-15)26-10-16-21-22-17(12-4-5-12)24(16)13-6-7-13/h3,8-9,12-13H,4-7,10H2,1-2H3.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one has a molecular weight of 367.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 146132096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).