2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile

C19H18N4 — CID 23585671

IUPAC2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccccc2)c1
InChIInChI=1S/C19H18N4/c1-19(2,12-20)18-9-15(11-23-14-21-13-22-23)8-17(10-18)16-6-4-3-5-7-16/h3-10,13-14H,11H2,1-2H3
InChIKeyVEBDRSAIUJIUMQ-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.79
Rot. Bonds4

About 2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile

2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile (PubChem CID 23585671) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
PubChem CID23585671
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccccc2)c1
InChIInChI=1S/C19H18N4/c1-19(2,12-20)18-9-15(11-23-14-21-13-22-23)8-17(10-18)16-6-4-3-5-7-16/h3-10,13-14H,11H2,1-2H3
InChIKeyVEBDRSAIUJIUMQ-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Letrozole
CID 3902
Anastrozole
CID 2187
Fenbuconazole
CID 86138
Fluotrimazole
CID 91600
4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
CID 7537616
Leflutrozole
CID 126735
1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole
CID 23585406
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbonitrile
CID 23585571
5-((1H-1,2,4-triazol-1-yl)methyl)-3''-chlorobiphenyl-2-carbonitrile
CID 46228698
4-Phenyl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585567
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-carbonitrile
CID 45141157
5-((1H-1,2,4-triazol-1-yl)methyl)-4''-fluorobiphenyl-3-carbonitrile
CID 45141158

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile (CID 23585671) is 2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile is CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccccc2)c1.
What is the InChIKey of 2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The InChIKey is VEBDRSAIUJIUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4/c1-19(2,12-20)18-9-15(11-23-14-21-13-22-23)8-17(10-18)16-6-4-3-5-7-16/h3-10,13-14H,11H2,1-2H3.
What are the key properties of 2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile has a molecular weight of 302.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-phenyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile is sourced from PubChem (CID 23585671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).