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

C19H13ClN4 — CID 135425808

IUPAC2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESClc1ccc(C2=Nc3ccccc3C(c3cccnc3)=NN2)cc1
InChIInChI=1S/C19H13ClN4/c20-15-9-7-13(8-10-15)19-22-17-6-2-1-5-16(17)18(23-24-19)14-4-3-11-21-12-14/h1-12H,(H,22,24)
InChIKeyNJXYQPMHGGLXIS-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.17
Rot. Bonds2

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

2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425808) has the molecular formula C19H13ClN4 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135425808
Molecular FormulaC19H13ClN4
Molecular Weight332.79 g/mol
Exact Mass332.08
IUPAC Name2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESClc1ccc(C2=Nc3ccccc3C(c3cccnc3)=NN2)cc1
InChIInChI=1S/C19H13ClN4/c20-15-9-7-13(8-10-15)19-22-17-6-2-1-5-16(17)18(23-24-19)14-4-3-11-21-12-14/h1-12H,(H,22,24)
InChIKeyNJXYQPMHGGLXIS-UHFFFAOYSA-N
XLogP4.17
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135425808) is 2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is Clc1ccc(C2=Nc3ccccc3C(c3cccnc3)=NN2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is NJXYQPMHGGLXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4/c20-15-9-7-13(8-10-15)19-22-17-6-2-1-5-16(17)18(23-24-19)14-4-3-11-21-12-14/h1-12H,(H,22,24).
What are the key properties of 2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 332.79 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).