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

C13H11F3N6O4S — CID 59164524

IUPACN-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCn1nncc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C13H11F3N6O4S/c1-21-10(5-17-19-21)6-3-7-9(4-8(6)13(14,15)16)18-12(24)22(11(7)23)20-27(2,25)26/h3-5,20H,1-2H3,(H,18,24)
InChIKeyPDYUSISKTZRASW-UHFFFAOYSA-N
MW404.33 g/mol
LogP0.01
Rot. Bonds3

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

N-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 59164524) has the molecular formula C13H11F3N6O4S and a molecular weight of 404.33 g/mol. Its IUPAC name is N-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID59164524
Molecular FormulaC13H11F3N6O4S
Molecular Weight404.33 g/mol
Exact Mass404.05
IUPAC NameN-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCn1nncc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C13H11F3N6O4S/c1-21-10(5-17-19-21)6-3-7-9(4-8(6)13(14,15)16)18-12(24)22(11(7)23)20-27(2,25)26/h3-5,20H,1-2H3,(H,18,24)
InChIKeyPDYUSISKTZRASW-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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 59164524) is N-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is Cn1nncc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of N-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is PDYUSISKTZRASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O4S/c1-21-10(5-17-19-21)6-3-7-9(4-8(6)13(14,15)16)18-12(24)22(11(7)23)20-27(2,25)26/h3-5,20H,1-2H3,(H,18,24).
What are the key properties of N-[6-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(3-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-(3-methyltriazol-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 59164524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).