(E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

C22H20N4 — CID 6213822

About (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

(E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 6213822) has the molecular formula C22H20N4 and a molecular weight of 340.43 g/mol. Its IUPAC name is (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
• PubChem CID: 6213822
• Molecular Formula: C22H20N4
• Molecular Weight: 340.43 g/mol
• Exact Mass: 340.17
• IUPAC Name: (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2ccccc2)cc1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H20N4/c23-16-20(22-25-24-21-9-5-2-6-14-26(21)22)15-17-10-12-19(13-11-17)18-7-3-1-4-8-18/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2/b20-15+
• InChIKey: OLSUOTXKWVECBL-HMMYKYKNSA-N
• XLogP: 4.74
• TPSA: 54.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.43
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 6213822) is (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccccc2)cc1)c1nnc2n1CCCCC2.

What is the InChIKey of (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?

The InChIKey is OLSUOTXKWVECBL-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H20N4/c23-16-20(22-25-24-21-9-5-2-6-14-26(21)22)15-17-10-12-19(13-11-17)18-7-3-1-4-8-18/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2/b20-15+.

What are the key properties of (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?

(E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile has a molecular weight of 340.43 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 6213822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).