5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile

C14H16N6S — CID 63751495

IUPAC5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Sc2nnc(C3CC3)n2C2CC2)c1C#N
InChIInChI=1S/C14H16N6S/c1-8-11(7-15)13(19(2)18-8)21-14-17-16-12(9-3-4-9)20(14)10-5-6-10/h9-10H,3-6H2,1-2H3
InChIKeyIESRFROAZBUKRH-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.56
Rot. Bonds4

About 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile

5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63751495) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63751495
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Sc2nnc(C3CC3)n2C2CC2)c1C#N
InChIInChI=1S/C14H16N6S/c1-8-11(7-15)13(19(2)18-8)21-14-17-16-12(9-3-4-9)20(14)10-5-6-10/h9-10H,3-6H2,1-2H3
InChIKeyIESRFROAZBUKRH-UHFFFAOYSA-N
XLogP2.56
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-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-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile (CID 63751495) is 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(Sc2nnc(C3CC3)n2C2CC2)c1C#N.
What is the InChIKey of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is IESRFROAZBUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-8-11(7-15)13(19(2)18-8)21-14-17-16-12(9-3-4-9)20(14)10-5-6-10/h9-10H,3-6H2,1-2H3.
What are the key properties of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile?
5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 300.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63751495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).