3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one

C17H10ClF3N6O — CID 60558914

IUPAC3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H10ClF3N6O/c18-10-5-6-14(12(7-10)17(19,20)21)27-15(23-24-25-27)8-26-9-22-13-4-2-1-3-11(13)16(26)28/h1-7,9H,8H2
InChIKeyMXWLOWLEFXLRCU-UHFFFAOYSA-N
MW406.76 g/mol
LogP3.09
Rot. Bonds3

About 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one

3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one (PubChem CID 60558914) has the molecular formula C17H10ClF3N6O and a molecular weight of 406.76 g/mol. Its IUPAC name is 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one
PubChem CID60558914
Molecular FormulaC17H10ClF3N6O
Molecular Weight406.76 g/mol
Exact Mass406.06
IUPAC Name3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H10ClF3N6O/c18-10-5-6-14(12(7-10)17(19,20)21)27-15(23-24-25-27)8-26-9-22-13-4-2-1-3-11(13)16(26)28/h1-7,9H,8H2
InChIKeyMXWLOWLEFXLRCU-UHFFFAOYSA-N
XLogP3.09
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.76
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one 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 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one?
The IUPAC name of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one (CID 60558914) is 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one is O=c1c2ccccc2ncn1Cc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one?
The InChIKey is MXWLOWLEFXLRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6O/c18-10-5-6-14(12(7-10)17(19,20)21)27-15(23-24-25-27)8-26-9-22-13-4-2-1-3-11(13)16(26)28/h1-7,9H,8H2.
What are the key properties of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one?
3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one has a molecular weight of 406.76 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 60558914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).