2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile

C13H15N7 — CID 86805302

IUPAC2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile
SMILESCc1nc(C#N)c(C#N)n1Cc1ncnn1CC(C)C
InChIInChI=1S/C13H15N7/c1-9(2)6-20-13(16-8-17-20)7-19-10(3)18-11(4-14)12(19)5-15/h8-9H,6-7H2,1-3H3
InChIKeyAKNSHJUTNPECII-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.23
Rot. Bonds4

About 2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile

2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile (PubChem CID 86805302) has the molecular formula C13H15N7 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile
PubChem CID86805302
Molecular FormulaC13H15N7
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile
SMILESCc1nc(C#N)c(C#N)n1Cc1ncnn1CC(C)C
InChIInChI=1S/C13H15N7/c1-9(2)6-20-13(16-8-17-20)7-19-10(3)18-11(4-14)12(19)5-15/h8-9H,6-7H2,1-3H3
InChIKeyAKNSHJUTNPECII-UHFFFAOYSA-N
XLogP1.23
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile (CID 86805302) is 2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile is Cc1nc(C#N)c(C#N)n1Cc1ncnn1CC(C)C.
What is the InChIKey of 2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is AKNSHJUTNPECII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7/c1-9(2)6-20-13(16-8-17-20)7-19-10(3)18-11(4-14)12(19)5-15/h8-9H,6-7H2,1-3H3.
What are the key properties of 2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile?
2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 269.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 86805302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).