4-[(4-decyltriazol-1-yl)methyl]benzonitrile

C20H28N4 — CID 54771790

IUPAC4-[(4-decyltriazol-1-yl)methyl]benzonitrile
SMILESCCCCCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIInChI=1S/C20H28N4/c1-2-3-4-5-6-7-8-9-10-20-17-24(23-22-20)16-19-13-11-18(15-21)12-14-19/h11-14,17H,2-10,16H2,1H3
InChIKeyGSWXQVFUHCAPCN-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.88
Rot. Bonds11

About 4-[(4-decyltriazol-1-yl)methyl]benzonitrile

4-[(4-decyltriazol-1-yl)methyl]benzonitrile (PubChem CID 54771790) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 4-[(4-decyltriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-decyltriazol-1-yl)methyl]benzonitrile
PubChem CID54771790
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name4-[(4-decyltriazol-1-yl)methyl]benzonitrile
SMILESCCCCCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIInChI=1S/C20H28N4/c1-2-3-4-5-6-7-8-9-10-20-17-24(23-22-20)16-19-13-11-18(15-21)12-14-19/h11-14,17H,2-10,16H2,1H3
InChIKeyGSWXQVFUHCAPCN-UHFFFAOYSA-N
XLogP4.88
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-decyltriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-decyltriazol-1-yl)methyl]benzonitrile (CID 54771790) is 4-[(4-decyltriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-decyltriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-decyltriazol-1-yl)methyl]benzonitrile is CCCCCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-[(4-decyltriazol-1-yl)methyl]benzonitrile?
The InChIKey is GSWXQVFUHCAPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-2-3-4-5-6-7-8-9-10-20-17-24(23-22-20)16-19-13-11-18(15-21)12-14-19/h11-14,17H,2-10,16H2,1H3.
What are the key properties of 4-[(4-decyltriazol-1-yl)methyl]benzonitrile?
4-[(4-decyltriazol-1-yl)methyl]benzonitrile has a molecular weight of 324.47 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-decyltriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 54771790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).