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

C27H23N7O3 — CID 42864767

IUPAC[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3ccccc3c3nnc(Cc4ccccc4)n23)CC1
InChIInChI=1S/C27H23N7O3/c35-26(20-10-12-21(13-11-20)34(36)37)31-14-16-32(17-15-31)27-28-23-9-5-4-8-22(23)25-30-29-24(33(25)27)18-19-6-2-1-3-7-19/h1-13H,14-18H2
InChIKeyDCVICRCCOGLXKB-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.74
Rot. Bonds5

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

[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 42864767) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID42864767
Molecular FormulaC27H23N7O3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3ccccc3c3nnc(Cc4ccccc4)n23)CC1
InChIInChI=1S/C27H23N7O3/c35-26(20-10-12-21(13-11-20)34(36)37)31-14-16-32(17-15-31)27-28-23-9-5-4-8-22(23)25-30-29-24(33(25)27)18-19-6-2-1-3-7-19/h1-13H,14-18H2
InChIKeyDCVICRCCOGLXKB-UHFFFAOYSA-N
XLogP3.74
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 46158543
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 42864773
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 46063971
(4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42864809
[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone
CID 46063607
[(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 92993760
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 46063991
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865043
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 46044954
3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one
CID 46064032

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone (CID 42864767) is [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3ccccc3c3nnc(Cc4ccccc4)n23)CC1.
What is the InChIKey of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is DCVICRCCOGLXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3/c35-26(20-10-12-21(13-11-20)34(36)37)31-14-16-32(17-15-31)27-28-23-9-5-4-8-22(23)25-30-29-24(33(25)27)18-19-6-2-1-3-7-19/h1-13H,14-18H2.
What are the key properties of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 493.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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)piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 42864767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).