2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine

C22H18N4O3 — CID 135470981

IUPAC2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=Nc3ccccc3C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1
InChIInChI=1S/C22H18N4O3/c1-2-29-18-13-9-16(10-14-18)22-23-20-6-4-3-5-19(20)21(24-25-22)15-7-11-17(12-8-15)26(27)28/h3-14H,2H2,1H3,(H,23,25)
InChIKeyCNJIQFGCRMRPGN-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.43
Rot. Bonds5

About 2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine

2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135470981) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
PubChem CID135470981
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=Nc3ccccc3C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1
InChIInChI=1S/C22H18N4O3/c1-2-29-18-13-9-16(10-14-18)22-23-20-6-4-3-5-19(20)21(24-25-22)15-7-11-17(12-8-15)26(27)28/h3-14H,2H2,1H3,(H,23,25)
InChIKeyCNJIQFGCRMRPGN-UHFFFAOYSA-N
XLogP4.43
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.43
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

7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
CID 135481624
2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135471017
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
7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
CID 135417486
2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine
CID 135489974
7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135463756
7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135478189
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135398952
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843
5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471001

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine (CID 135470981) is 2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=Nc3ccccc3C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is CNJIQFGCRMRPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-2-29-18-13-9-16(10-14-18)22-23-20-6-4-3-5-19(20)21(24-25-22)15-7-11-17(12-8-15)26(27)28/h3-14H,2H2,1H3,(H,23,25).
What are the key properties of 2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 386.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135470981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).