5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile

C19H18N4 — CID 82197643

IUPAC5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)c1ccc(-n2nnc(C#N)c2Cc2ccccc2)cc1
InChIInChI=1S/C19H18N4/c1-14(2)16-8-10-17(11-9-16)23-19(18(13-20)21-22-23)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3
InChIKeyQDXKOJVMSIWDKW-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.85
Rot. Bonds4

About 5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile

5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile (PubChem CID 82197643) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
PubChem CID82197643
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)c1ccc(-n2nnc(C#N)c2Cc2ccccc2)cc1
InChIInChI=1S/C19H18N4/c1-14(2)16-8-10-17(11-9-16)23-19(18(13-20)21-22-23)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3
InChIKeyQDXKOJVMSIWDKW-UHFFFAOYSA-N
XLogP3.85
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
CID 82200377
5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile
CID 94937449
5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 94937979
N-[3-(5-benzyl-4-cyanotriazol-1-yl)phenyl]acetamide
CID 94938971
5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82197631

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile (CID 82197643) is 5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile is CC(C)c1ccc(-n2nnc(C#N)c2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The InChIKey is QDXKOJVMSIWDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4/c1-14(2)16-8-10-17(11-9-16)23-19(18(13-20)21-22-23)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3.
What are the key properties of 5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82197643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).