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

C17H11F3N6S — CID 24566166

IUPAC4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline
SMILESCn1c(Sc2nc(C(F)(F)F)nc3ccccc23)nnc1-c1ccncc1
InChIInChI=1S/C17H11F3N6S/c1-26-13(10-6-8-21-9-7-10)24-25-16(26)27-14-11-4-2-3-5-12(11)22-15(23-14)17(18,19)20/h2-9H,1H3
InChIKeyLZGUDOSIKYOIDU-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.99
Rot. Bonds3

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

4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline (PubChem CID 24566166) has the molecular formula C17H11F3N6S and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline
PubChem CID24566166
Molecular FormulaC17H11F3N6S
Molecular Weight388.38 g/mol
Exact Mass388.07
IUPAC Name4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline
SMILESCn1c(Sc2nc(C(F)(F)F)nc3ccccc23)nnc1-c1ccncc1
InChIInChI=1S/C17H11F3N6S/c1-26-13(10-6-8-21-9-7-10)24-25-16(26)27-14-11-4-2-3-5-12(11)22-15(23-14)17(18,19)20/h2-9H,1H3
InChIKeyLZGUDOSIKYOIDU-UHFFFAOYSA-N
XLogP3.99
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline 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-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline (CID 24566166) is 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline is Cn1c(Sc2nc(C(F)(F)F)nc3ccccc23)nnc1-c1ccncc1.
What is the InChIKey of 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline?
The InChIKey is LZGUDOSIKYOIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6S/c1-26-13(10-6-8-21-9-7-10)24-25-16(26)27-14-11-4-2-3-5-12(11)22-15(23-14)17(18,19)20/h2-9H,1H3.
What are the key properties of 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline?
4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline has a molecular weight of 388.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 24566166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).