N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C13H11F3N6O4S — CID 11965536

IUPACN-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCn1cc(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)nn1
InChIInChI=1S/C13H11F3N6O4S/c1-21-5-10(18-19-21)6-3-7-9(4-8(6)13(14,15)16)17-12(24)22(11(7)23)20-27(2,25)26/h3-5,20H,1-2H3,(H,17,24)
InChIKeyYCODGVDKAZXKQI-UHFFFAOYSA-N
MW404.33 g/mol
LogP0.01
Rot. Bonds3

About N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11965536) has the molecular formula C13H11F3N6O4S and a molecular weight of 404.33 g/mol. Its IUPAC name is N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11965536
Molecular FormulaC13H11F3N6O4S
Molecular Weight404.33 g/mol
Exact Mass404.05
IUPAC NameN-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCn1cc(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)nn1
InChIInChI=1S/C13H11F3N6O4S/c1-21-5-10(18-19-21)6-3-7-9(4-8(6)13(14,15)16)17-12(24)22(11(7)23)20-27(2,25)26/h3-5,20H,1-2H3,(H,17,24)
InChIKeyYCODGVDKAZXKQI-UHFFFAOYSA-N
XLogP0.01
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide 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 N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11965536) is N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is Cn1cc(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)nn1.
What is the InChIKey of N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is YCODGVDKAZXKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O4S/c1-21-5-10(18-19-21)6-3-7-9(4-8(6)13(14,15)16)17-12(24)22(11(7)23)20-27(2,25)26/h3-5,20H,1-2H3,(H,17,24).
What are the key properties of N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 404.33 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11965536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).