2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

C16H16ClN5O — CID 46263249

IUPAC2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3nc(NCc4ccccc4Cl)[nH]n13)CCCC2
InChIInChI=1S/C16H16ClN5O/c17-12-7-3-1-5-10(12)9-18-15-20-16-19-13-8-4-2-6-11(13)14(23)22(16)21-15/h1,3,5,7H,2,4,6,8-9H2,(H2,18,19,20,21)
InChIKeyYDEKQCKCWHATPY-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.56
Rot. Bonds3

About 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (PubChem CID 46263249) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
PubChem CID46263249
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3nc(NCc4ccccc4Cl)[nH]n13)CCCC2
InChIInChI=1S/C16H16ClN5O/c17-12-7-3-1-5-10(12)9-18-15-20-16-19-13-8-4-2-6-11(13)14(23)22(16)21-15/h1,3,5,7H,2,4,6,8-9H2,(H2,18,19,20,21)
InChIKeyYDEKQCKCWHATPY-UHFFFAOYSA-N
XLogP2.56
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one with MolForge

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Related Compounds

11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 2224143
2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 23610789
2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 23610717
N-(2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-11-yl)-2-phenylacetamide
CID 6461169
11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 50748770
6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 1243494
5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53207972
11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 1266131
2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 2041235
N-(4-chlorophenyl)-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide
CID 18531489
2-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135850609
11-[(3-methoxyanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 50748908

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (CID 46263249) is 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is O=c1c2c(nc3nc(NCc4ccccc4Cl)[nH]n13)CCCC2.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The InChIKey is YDEKQCKCWHATPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c17-12-7-3-1-5-10(12)9-18-15-20-16-19-13-8-4-2-6-11(13)14(23)22(16)21-15/h1,3,5,7H,2,4,6,8-9H2,(H2,18,19,20,21).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one has a molecular weight of 329.79 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 46263249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).