5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile

C10H12N6S — CID 82221284

IUPAC5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCc1nnc(-n2nnc(C#N)c2CC(C)C)s1
InChIInChI=1S/C10H12N6S/c1-6(2)4-9-8(5-11)13-15-16(9)10-14-12-7(3)17-10/h6H,4H2,1-3H3
InChIKeyJGVWDEQESCMAGS-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.50
Rot. Bonds3

About 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile

5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (PubChem CID 82221284) has the molecular formula C10H12N6S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
PubChem CID82221284
Molecular FormulaC10H12N6S
Molecular Weight248.31 g/mol
Exact Mass248.08
IUPAC Name5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCc1nnc(-n2nnc(C#N)c2CC(C)C)s1
InChIInChI=1S/C10H12N6S/c1-6(2)4-9-8(5-11)13-15-16(9)10-14-12-7(3)17-10/h6H,4H2,1-3H3
InChIKeyJGVWDEQESCMAGS-UHFFFAOYSA-N
XLogP1.50
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The IUPAC name of 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (CID 82221284) is 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is Cc1nnc(-n2nnc(C#N)c2CC(C)C)s1.
What is the InChIKey of 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The InChIKey is JGVWDEQESCMAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c1-6(2)4-9-8(5-11)13-15-16(9)10-14-12-7(3)17-10/h6H,4H2,1-3H3.
What are the key properties of 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile has a molecular weight of 248.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82221284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).