2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile

C18H20N6O — CID 143758636

IUPAC2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile
SMILESC#N.CC(C)(C#N)c1cc(COn2cncn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H19N5O.CHN/c1-16(2,9-18)14-5-13(8-23-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19;1-2/h5-7,11-12H,8H2,1-4H3;1H
InChIKeyLYJXGMYOZMLTDD-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.65
Rot. Bonds5

About 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile

2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile (PubChem CID 143758636) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile
PubChem CID143758636
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile
SMILESC#N.CC(C)(C#N)c1cc(COn2cncn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H19N5O.CHN/c1-16(2,9-18)14-5-13(8-23-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19;1-2/h5-7,11-12H,8H2,1-4H3;1H
InChIKeyLYJXGMYOZMLTDD-UHFFFAOYSA-N
XLogP2.65
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile with MolForge

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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-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile
CID 123133827
2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 174911049
2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 54249399
[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
2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
CID 54144613
1-ethenoxy-1,2,4-triazole
CID 150062689
2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
CID 175009338
CID 172764303
CID 172764303
2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 65251808

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile?
The IUPAC name of 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile (CID 143758636) is 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile.
What is the SMILES notation for 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile?
The canonical SMILES for 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile is C#N.CC(C)(C#N)c1cc(COn2cncn2)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile?
The InChIKey is LYJXGMYOZMLTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O.CHN/c1-16(2,9-18)14-5-13(8-23-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19;1-2/h5-7,11-12H,8H2,1-4H3;1H.
What are the key properties of 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile?
2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile has a molecular weight of 336.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile is sourced from PubChem (CID 143758636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).