2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile

C23H22N4 — CID 139432640

IUPAC2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile
SMILESN#CCN1C=CN(C(c2ccccc2)(c2ccccc2)C2C=CC=CC2)N1
InChIInChI=1S/C23H22N4/c24-16-17-26-18-19-27(25-26)23(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-14,18-19,22,25H,15,17H2
InChIKeyGSGGWJJXBBARSD-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.09
Rot. Bonds5

About 2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile

2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile (PubChem CID 139432640) has the molecular formula C23H22N4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile
PubChem CID139432640
Molecular FormulaC23H22N4
Molecular Weight354.46 g/mol
Exact Mass354.18
IUPAC Name2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile
SMILESN#CCN1C=CN(C(c2ccccc2)(c2ccccc2)C2C=CC=CC2)N1
InChIInChI=1S/C23H22N4/c24-16-17-26-18-19-27(25-26)23(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-14,18-19,22,25H,15,17H2
InChIKeyGSGGWJJXBBARSD-UHFFFAOYSA-N
XLogP4.09
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile (CID 139432640) is 2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile is N#CCN1C=CN(C(c2ccccc2)(c2ccccc2)C2C=CC=CC2)N1.
What is the InChIKey of 2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile?
The InChIKey is GSGGWJJXBBARSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4/c24-16-17-26-18-19-27(25-26)23(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-14,18-19,22,25H,15,17H2.
What are the key properties of 2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile?
2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile has a molecular weight of 354.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-2H-triazol-1-yl]acetonitrile is sourced from PubChem (CID 139432640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).