2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one

C13H11F3N6OS — CID 35430037

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
SMILESCn1c(CSc2nnc(C(F)(F)F)n2N)nc2ccccc2c1=O
InChIInChI=1S/C13H11F3N6OS/c1-21-9(18-8-5-3-2-4-7(8)10(21)23)6-24-12-20-19-11(22(12)17)13(14,15)16/h2-5H,6,17H2,1H3
InChIKeyUGEHXROYKIYINJ-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.55
Rot. Bonds3

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one (PubChem CID 35430037) has the molecular formula C13H11F3N6OS and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
PubChem CID35430037
Molecular FormulaC13H11F3N6OS
Molecular Weight356.33 g/mol
Exact Mass356.07
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
SMILESCn1c(CSc2nnc(C(F)(F)F)n2N)nc2ccccc2c1=O
InChIInChI=1S/C13H11F3N6OS/c1-21-9(18-8-5-3-2-4-7(8)10(21)23)6-24-12-20-19-11(22(12)17)13(14,15)16/h2-5H,6,17H2,1H3
InChIKeyUGEHXROYKIYINJ-UHFFFAOYSA-N
XLogP1.55
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one with MolForge

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Related Compounds

3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
CID 86790554
3-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 35424047
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 35431730
3-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 35428288
2-(aminomethyl)-3-methylquinazolin-4-one;hydrochloride
CID 75537334
1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 9103245
ethane;2-ethyl-3-methylquinazolin-4-one
CID 143999559
2-(bromomethyl)-3-methylquinazolin-4-one
CID 15707759
ethane;2-(hydroxymethyl)-3-methylquinazolin-4-one
CID 91302678
3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 55988523
2-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 37143292
3-[(3-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761349

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one (CID 35430037) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one is Cn1c(CSc2nnc(C(F)(F)F)n2N)nc2ccccc2c1=O.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
The InChIKey is UGEHXROYKIYINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6OS/c1-21-9(18-8-5-3-2-4-7(8)10(21)23)6-24-12-20-19-11(22(12)17)13(14,15)16/h2-5H,6,17H2,1H3.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one has a molecular weight of 356.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 35430037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).