[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone

C28H25ClN6O — CID 46063991

IUPAC[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
SMILESCC1CN(c2nc3ccccc3c3nnc(Cc4ccccc4)n23)CCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C28H25ClN6O/c1-19-18-33(15-16-34(19)27(36)21-11-5-7-13-23(21)29)28-30-24-14-8-6-12-22(24)26-32-31-25(35(26)28)17-20-9-3-2-4-10-20/h2-14,19H,15-18H2,1H3
InChIKeyFCVLYBOGAWWLHE-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.87
Rot. Bonds4

About [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone

[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 46063991) has the molecular formula C28H25ClN6O and a molecular weight of 497.00 g/mol. Its IUPAC name is [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
PubChem CID46063991
Molecular FormulaC28H25ClN6O
Molecular Weight497.00 g/mol
Exact Mass496.18
IUPAC Name[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
SMILESCC1CN(c2nc3ccccc3c3nnc(Cc4ccccc4)n23)CCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C28H25ClN6O/c1-19-18-33(15-16-34(19)27(36)21-11-5-7-13-23(21)29)28-30-24-14-8-6-12-22(24)26-32-31-25(35(26)28)17-20-9-3-2-4-10-20/h2-14,19H,15-18H2,1H3
InChIKeyFCVLYBOGAWWLHE-UHFFFAOYSA-N
XLogP4.87
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)-[2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 42864853
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 46063971
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 92994088
[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-phenylmethanone
CID 92993815
cyclopentyl-[(2R)-2-methyl-4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 92993144
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 92994085
2-methyl-1-[(2R)-2-methyl-4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
CID 92994057
(2-fluorophenyl)-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 92993731
N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide
CID 42864970
[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42864925
[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 92993910
cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993909

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone (CID 46063991) is [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone is CC1CN(c2nc3ccccc3c3nnc(Cc4ccccc4)n23)CCN1C(=O)c1ccccc1Cl.
What is the InChIKey of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is FCVLYBOGAWWLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O/c1-19-18-33(15-16-34(19)27(36)21-11-5-7-13-23(21)29)28-30-24-14-8-6-12-22(24)26-32-31-25(35(26)28)17-20-9-3-2-4-10-20/h2-14,19H,15-18H2,1H3.
What are the key properties of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone?
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 497.00 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 46063991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).