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

C13H14N4 — CID 174911049

IUPAC2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1cccc(Cn2cncn2)c1
InChIInChI=1S/C13H14N4/c1-13(2,8-14)12-5-3-4-11(6-12)7-17-10-15-9-16-17/h3-6,9-10H,7H2,1-2H3
InChIKeyMIQWQXFDQXACCV-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.13
Rot. Bonds3

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

2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile (PubChem CID 174911049) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
PubChem CID174911049
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1cccc(Cn2cncn2)c1
InChIInChI=1S/C13H14N4/c1-13(2,8-14)12-5-3-4-11(6-12)7-17-10-15-9-16-17/h3-6,9-10H,7H2,1-2H3
InChIKeyMIQWQXFDQXACCV-UHFFFAOYSA-N
XLogP2.13
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

calcium 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 11588025
2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 19349416
1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336
2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 54249399
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate
CID 122191592
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile
CID 15036493
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
CID 23585512
1-[[3-(4-fluorophenyl)phenyl]methyl]-1,2,4-triazole
CID 23585776
3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile (CID 174911049) is 2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile is CC(C)(C#N)c1cccc(Cn2cncn2)c1.
What is the InChIKey of 2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
The InChIKey is MIQWQXFDQXACCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-13(2,8-14)12-5-3-4-11(6-12)7-17-10-15-9-16-17/h3-6,9-10H,7H2,1-2H3.
What are the key properties of 2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile?
2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile has a molecular weight of 226.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile is sourced from PubChem (CID 174911049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).