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

C12H13N7 — CID 112595676

IUPAC1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile
SMILESCC(C)Cn1ncnc1Cn1cnc(C#N)c1C#N
InChIInChI=1S/C12H13N7/c1-9(2)5-19-12(15-7-17-19)6-18-8-16-10(3-13)11(18)4-14/h7-9H,5-6H2,1-2H3
InChIKeyNIEBISGXPFBONN-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.92
Rot. Bonds4

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

1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595676) has the molecular formula C12H13N7 and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile
PubChem CID112595676
Molecular FormulaC12H13N7
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile
SMILESCC(C)Cn1ncnc1Cn1cnc(C#N)c1C#N
InChIInChI=1S/C12H13N7/c1-9(2)5-19-12(15-7-17-19)6-18-8-16-10(3-13)11(18)4-14/h7-9H,5-6H2,1-2H3
InChIKeyNIEBISGXPFBONN-UHFFFAOYSA-N
XLogP0.92
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole
CID 116626446
1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595298
1-(2-aminopropyl)imidazole-4,5-dicarbonitrile
CID 102689223
1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-2-yl]propan-2-amine
CID 66404253
N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-2-yl]ethanamine
CID 79102342
5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
CID 66311068
1-prop-2-ynylimidazole-4,5-dicarbonitrile
CID 112595691
1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595657
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
1-(2-hydroxy-3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile
CID 112568361
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile (CID 112595676) is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile is CC(C)Cn1ncnc1Cn1cnc(C#N)c1C#N.
What is the InChIKey of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is NIEBISGXPFBONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7/c1-9(2)5-19-12(15-7-17-19)6-18-8-16-10(3-13)11(18)4-14/h7-9H,5-6H2,1-2H3.
What are the key properties of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile?
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 255.28 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).