7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine

C22H18N4O2 — CID 135481624

IUPAC7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C22H18N4O2/c1-2-15-8-13-20-19(14-15)21(16-9-11-18(12-10-16)26(27)28)24-25-22(23-20)17-6-4-3-5-7-17/h3-14H,2H2,1H3,(H,23,25)
InChIKeyQRSVSKZTBKWNMQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.59
Rot. Bonds4

About 7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine

7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine (PubChem CID 135481624) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
PubChem CID135481624
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C22H18N4O2/c1-2-15-8-13-20-19(14-15)21(16-9-11-18(12-10-16)26(27)28)24-25-22(23-20)17-6-4-3-5-7-17/h3-14H,2H2,1H3,(H,23,25)
InChIKeyQRSVSKZTBKWNMQ-UHFFFAOYSA-N
XLogP4.59
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135471017
7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
CID 135417486
2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135470981
2-(4-methoxyphenyl)-7-methyl-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425623
2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425635
2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135398952
2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine
CID 135489974
7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine
CID 135425519
5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425687
7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135430020
2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine
CID 135408175
5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425693

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine (CID 135481624) is 7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine is CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccccc1)=N2.
What is the InChIKey of 7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine?
The InChIKey is QRSVSKZTBKWNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-2-15-8-13-20-19(14-15)21(16-9-11-18(12-10-16)26(27)28)24-25-22(23-20)17-6-4-3-5-7-17/h3-14H,2H2,1H3,(H,23,25).
What are the key properties of 7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine?
7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine has a molecular weight of 370.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135481624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).