2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

C15H16N4O — CID 54249399

IUPAC2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(=O)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C15H16N4O/c1-11(20)13-4-12(7-19-10-17-9-18-19)5-14(6-13)15(2,3)8-16/h4-6,9-10H,7H2,1-3H3
InChIKeyQVRMINZPYHIBTO-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.33
Rot. Bonds4

About 2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (PubChem CID 54249399) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
PubChem CID54249399
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(=O)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C15H16N4O/c1-11(20)13-4-12(7-19-10-17-9-18-19)5-14(6-13)15(2,3)8-16/h4-6,9-10H,7H2,1-3H3
InChIKeyQVRMINZPYHIBTO-UHFFFAOYSA-N
XLogP2.33
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 174911049
[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate
CID 122191592
N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 67465949
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile
CID 123133827
2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile
CID 143758636
3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
CID 69276641
methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 59389676
N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669
3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (CID 54249399) is 2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is CC(=O)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is QVRMINZPYHIBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-11(20)13-4-12(7-19-10-17-9-18-19)5-14(6-13)15(2,3)8-16/h4-6,9-10H,7H2,1-3H3.
What are the key properties of 2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 268.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 54249399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).