2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one

C16H11ClN4O — CID 135976288

IUPAC2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESO=c1[nH]c2ccc(Cl)cc2c2nc(Cc3ccccc3)nn12
InChIInChI=1S/C16H11ClN4O/c17-11-6-7-13-12(9-11)15-19-14(20-21(15)16(22)18-13)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,18,22)
InChIKeyMSEWIPPLNNRHGK-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.82
Rot. Bonds2

About 2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one

2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one (PubChem CID 135976288) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one.

Molecular Properties

Compound Name2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
PubChem CID135976288
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESO=c1[nH]c2ccc(Cl)cc2c2nc(Cc3ccccc3)nn12
InChIInChI=1S/C16H11ClN4O/c17-11-6-7-13-12(9-11)15-19-14(20-21(15)16(22)18-13)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,18,22)
InChIKeyMSEWIPPLNNRHGK-UHFFFAOYSA-N
XLogP2.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135465884
2-methyl-5H,6H-(1,2,4)triazolo(1,5-c)quinazolin-5-one
CID 135463200
9-Chloro-2-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-ol
CID 135736240
2-(2-fluorophenyl)-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135736247
9-chloro-2-thiophen-2-yl-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 136035274
6-Methyl-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 14031879
2-(4-methylphenyl)-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135416471
9-chloro-2-pyridin-3-yl-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135736244
7,9-dichloro-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)one
CID 135736246
9-chloro-2-(3-fluorophenyl)-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135736249
9-chloro-2-pyridin-2-yl-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135736250
9-Chloro-2-phenyl[1,2,4]triazolo[1,5-c]quinazolin-5(3H)-one
CID 135778278

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The IUPAC name of 2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one (CID 135976288) is 2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one.
What is the SMILES notation for 2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The canonical SMILES for 2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one is O=c1[nH]c2ccc(Cl)cc2c2nc(Cc3ccccc3)nn12.
What is the InChIKey of 2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The InChIKey is MSEWIPPLNNRHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-11-6-7-13-12(9-11)15-19-14(20-21(15)16(22)18-13)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,18,22).
What are the key properties of 2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one has a molecular weight of 310.74 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-chloro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one is sourced from PubChem (CID 135976288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).