8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one

C12H8ClF3N6O — CID 119051270

IUPAC8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one
SMILESO=c1c2cccc(Cl)c2ncn1Cc1nnn(CC(F)(F)F)n1
InChIInChI=1S/C12H8ClF3N6O/c13-8-3-1-2-7-10(8)17-6-21(11(7)23)4-9-18-20-22(19-9)5-12(14,15)16/h1-3,6H,4-5H2
InChIKeySLQKQEDJYOTRGL-UHFFFAOYSA-N
MW344.68 g/mol
LogP1.65
Rot. Bonds3

About 8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one

8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one (PubChem CID 119051270) has the molecular formula C12H8ClF3N6O and a molecular weight of 344.68 g/mol. Its IUPAC name is 8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one
PubChem CID119051270
Molecular FormulaC12H8ClF3N6O
Molecular Weight344.68 g/mol
Exact Mass344.04
IUPAC Name8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one
SMILESO=c1c2cccc(Cl)c2ncn1Cc1nnn(CC(F)(F)F)n1
InChIInChI=1S/C12H8ClF3N6O/c13-8-3-1-2-7-10(8)17-6-21(11(7)23)4-9-18-20-22(19-9)5-12(14,15)16/h1-3,6H,4-5H2
InChIKeySLQKQEDJYOTRGL-UHFFFAOYSA-N
XLogP1.65
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one?
The IUPAC name of 8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one (CID 119051270) is 8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one is O=c1c2cccc(Cl)c2ncn1Cc1nnn(CC(F)(F)F)n1.
What is the InChIKey of 8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one?
The InChIKey is SLQKQEDJYOTRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N6O/c13-8-3-1-2-7-10(8)17-6-21(11(7)23)4-9-18-20-22(19-9)5-12(14,15)16/h1-3,6H,4-5H2.
What are the key properties of 8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one?
8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one has a molecular weight of 344.68 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 119051270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).