5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

C18H17N3O — CID 135477476

IUPAC5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccccc3C(C3CC3)=NN2)cc1
InChIInChI=1S/C18H17N3O/c1-22-14-10-8-13(9-11-14)18-19-16-5-3-2-4-15(16)17(20-21-18)12-6-7-12/h2-5,8-12H,6-7H2,1H3,(H,19,21)
InChIKeyYJAXZNYGABYATB-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.49
Rot. Bonds3

About 5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135477476) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135477476
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccccc3C(C3CC3)=NN2)cc1
InChIInChI=1S/C18H17N3O/c1-22-14-10-8-13(9-11-14)18-19-16-5-3-2-4-15(16)17(20-21-18)12-6-7-12/h2-5,8-12H,6-7H2,1H3,(H,19,21)
InChIKeyYJAXZNYGABYATB-UHFFFAOYSA-N
XLogP3.49
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135470974
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135471828
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135452661
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425596
2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425591
1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine
CID 137225892
7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135425600
2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine
CID 135531853
7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425605
4-[2-(4-methoxyphenyl)phenyl]piperidine
CID 86226215
5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
CID 135425612
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (CID 135477476) is 5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is COc1ccc(C2=Nc3ccccc3C(C3CC3)=NN2)cc1.
What is the InChIKey of 5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is YJAXZNYGABYATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-22-14-10-8-13(9-11-14)18-19-16-5-3-2-4-15(16)17(20-21-18)12-6-7-12/h2-5,8-12H,6-7H2,1H3,(H,19,21).
What are the key properties of 5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 291.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135477476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).