2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine

C23H20N4O3 — CID 135471017

IUPAC2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
SMILESCCc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1
InChIInChI=1S/C23H20N4O3/c1-3-15-4-6-17(7-5-15)23-24-21-13-12-19(30-2)14-20(21)22(25-26-23)16-8-10-18(11-9-16)27(28)29/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyMOPIMIHJEYUSKZ-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.60
Rot. Bonds5

About 2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine

2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135471017) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
PubChem CID135471017
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
SMILESCCc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1
InChIInChI=1S/C23H20N4O3/c1-3-15-4-6-17(7-5-15)23-24-21-13-12-19(30-2)14-20(21)22(25-26-23)16-8-10-18(11-9-16)27(28)29/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyMOPIMIHJEYUSKZ-UHFFFAOYSA-N
XLogP4.60
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425635
2-(4-methoxyphenyl)-7-methyl-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425623
7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
CID 135481624
2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine
CID 135489974
2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135470974
2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135470981
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135452661
7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
CID 135417486
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425596
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135408278
5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135531913

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine (CID 135471017) is 2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine is CCc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is MOPIMIHJEYUSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-3-15-4-6-17(7-5-15)23-24-21-13-12-19(30-2)14-20(21)22(25-26-23)16-8-10-18(11-9-16)27(28)29/h4-14H,3H2,1-2H3,(H,24,26).
What are the key properties of 2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 400.44 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135471017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).