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

C18H20N4 — CID 3324776

IUPAC3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESCc1ccc(C=C(C#N)c2nnc3n2CCCCC3)c(C)c1
InChIInChI=1S/C18H20N4/c1-13-7-8-15(14(2)10-13)11-16(12-19)18-21-20-17-6-4-3-5-9-22(17)18/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyREHZRIPIYVLCAD-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.69
Rot. Bonds2

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

3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 3324776) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID3324776
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESCc1ccc(C=C(C#N)c2nnc3n2CCCCC3)c(C)c1
InChIInChI=1S/C18H20N4/c1-13-7-8-15(14(2)10-13)11-16(12-19)18-21-20-17-6-4-3-5-9-22(17)18/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyREHZRIPIYVLCAD-UHFFFAOYSA-N
XLogP3.69
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 3324776) is 3-(2,4-dimethylphenyl)-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 3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is Cc1ccc(C=C(C#N)c2nnc3n2CCCCC3)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is REHZRIPIYVLCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4/c1-13-7-8-15(14(2)10-13)11-16(12-19)18-21-20-17-6-4-3-5-9-22(17)18/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
3-(2,4-dimethylphenyl)-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 292.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-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 3324776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).