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

C26H21N7O3 — CID 46158543

IUPAC[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nc3ccccc3c3nnc(-c4ccc([N+](=O)[O-])cc4)n23)CC1
InChIInChI=1S/C26H21N7O3/c34-25(19-6-2-1-3-7-19)30-14-16-31(17-15-30)26-27-22-9-5-4-8-21(22)24-29-28-23(32(24)26)18-10-12-20(13-11-18)33(35)36/h1-13H,14-17H2
InChIKeyFFJVIFDFJAWVRY-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.82
Rot. Bonds4

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

[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 46158543) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is [4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
PubChem CID46158543
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nc3ccccc3c3nnc(-c4ccc([N+](=O)[O-])cc4)n23)CC1
InChIInChI=1S/C26H21N7O3/c34-25(19-6-2-1-3-7-19)30-14-16-31(17-15-30)26-27-22-9-5-4-8-21(22)24-29-28-23(32(24)26)18-10-12-20(13-11-18)33(35)36/h1-13H,14-17H2
InChIKeyFFJVIFDFJAWVRY-UHFFFAOYSA-N
XLogP3.82
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.82
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-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42864767
3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46064126
ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 46044954
(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
(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42852363
[(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
3-phenyl-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46044977
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46045248
(4-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064373
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
2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064035

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone (CID 46158543) is [4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2nc3ccccc3c3nnc(-c4ccc([N+](=O)[O-])cc4)n23)CC1.
What is the InChIKey of [4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is FFJVIFDFJAWVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3/c34-25(19-6-2-1-3-7-19)30-14-16-31(17-15-30)26-27-22-9-5-4-8-21(22)24-29-28-23(32(24)26)18-10-12-20(13-11-18)33(35)36/h1-13H,14-17H2.
What are the key properties of [4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone?
[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 479.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46158543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).