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

C25H27N7O3 — CID 46064032

IUPAC3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1
InChIInChI=1S/C25H27N7O3/c1-25(2,3)16-21(33)29-12-14-30(15-13-29)24-26-19-10-6-4-8-17(19)22-27-28-23(31(22)24)18-9-5-7-11-20(18)32(34)35/h4-11H,12-16H2,1-3H3
InChIKeyWCYXDXDKEHTTLU-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.94
Rot. Bonds4

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

3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one (PubChem CID 46064032) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one
PubChem CID46064032
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1
InChIInChI=1S/C25H27N7O3/c1-25(2,3)16-21(33)29-12-14-30(15-13-29)24-26-19-10-6-4-8-17(19)22-27-28-23(31(22)24)18-9-5-7-11-20(18)32(34)35/h4-11H,12-16H2,1-3H3
InChIKeyWCYXDXDKEHTTLU-UHFFFAOYSA-N
XLogP3.94
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.94
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

2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064035
5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 46163581
3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865048
(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 42864786
2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064335
2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064353
ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
CID 42864342
[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 46158543
N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063497
(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
2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 42864436
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42864767

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 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) is 3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one?
The InChIKey is WCYXDXDKEHTTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-25(2,3)16-21(33)29-12-14-30(15-13-29)24-26-19-10-6-4-8-17(19)22-27-28-23(31(22)24)18-9-5-7-11-20(18)32(34)35/h4-11H,12-16H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one has a molecular weight of 473.54 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 46064032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).