2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine

C23H22N4 — CID 135425806

IUPAC2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCC(C)(C)c1ccc(C2=Nc3ccccc3C(c3cccnc3)=NN2)cc1
InChIInChI=1S/C23H22N4/c1-23(2,3)18-12-10-16(11-13-18)22-25-20-9-5-4-8-19(20)21(26-27-22)17-7-6-14-24-15-17/h4-15H,1-3H3,(H,25,27)
InChIKeyMHVSDGNNCBWNFP-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.81
Rot. Bonds2

About 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine

2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425806) has the molecular formula C23H22N4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135425806
Molecular FormulaC23H22N4
Molecular Weight354.46 g/mol
Exact Mass354.18
IUPAC Name2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCC(C)(C)c1ccc(C2=Nc3ccccc3C(c3cccnc3)=NN2)cc1
InChIInChI=1S/C23H22N4/c1-23(2,3)18-12-10-16(11-13-18)22-25-20-9-5-4-8-19(20)21(26-27-22)17-7-6-14-24-15-17/h4-15H,1-3H3,(H,25,27)
InChIKeyMHVSDGNNCBWNFP-UHFFFAOYSA-N
XLogP4.81
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425808
N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
CID 135542664
5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425812
7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135506321
2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135530376
7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135478189
3-[4-[2-(4-tert-butylphenyl)phenyl]phenyl]pyridine
CID 90764339
7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425850
2-(4-chlorophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425839
2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425840
2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425827
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135425806) is 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is CC(C)(C)c1ccc(C2=Nc3ccccc3C(c3cccnc3)=NN2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is MHVSDGNNCBWNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4/c1-23(2,3)18-12-10-16(11-13-18)22-25-20-9-5-4-8-19(20)21(26-27-22)17-7-6-14-24-15-17/h4-15H,1-3H3,(H,25,27).
What are the key properties of 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 354.46 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).