2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile

C8H10N4 — CID 84716864

IUPAC2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile
SMILESCn1nc2c(n1)C(C#N)CCC2
InChIInChI=1S/C8H10N4/c1-12-10-7-4-2-3-6(5-9)8(7)11-12/h6H,2-4H2,1H3
InChIKeyFDENKXDQEOPJPE-UHFFFAOYSA-N
MW162.20 g/mol
LogP0.76
Rot. Bonds

About 2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile

2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile (PubChem CID 84716864) has the molecular formula C8H10N4 and a molecular weight of 162.20 g/mol. Its IUPAC name is 2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile
PubChem CID84716864
Molecular FormulaC8H10N4
Molecular Weight162.20 g/mol
Exact Mass162.09
IUPAC Name2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile
SMILESCn1nc2c(n1)C(C#N)CCC2
InChIInChI=1S/C8H10N4/c1-12-10-7-4-2-3-6(5-9)8(7)11-12/h6H,2-4H2,1H3
InChIKeyFDENKXDQEOPJPE-UHFFFAOYSA-N
XLogP0.76
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.20
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile (CID 84716864) is 2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile is Cn1nc2c(n1)C(C#N)CCC2.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile?
The InChIKey is FDENKXDQEOPJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4/c1-12-10-7-4-2-3-6(5-9)8(7)11-12/h6H,2-4H2,1H3.
What are the key properties of 2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile?
2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile has a molecular weight of 162.20 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carbonitrile is sourced from PubChem (CID 84716864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).