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

C9H8N6S — CID 82221281

IUPAC5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCc1nnc(-n2nnc(C#N)c2C2CC2)s1
InChIInChI=1S/C9H8N6S/c1-5-11-13-9(16-5)15-8(6-2-3-6)7(4-10)12-14-15/h6H,2-3H2,1H3
InChIKeyNCFPENYGZKUFKQ-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.18
Rot. Bonds2

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

5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (PubChem CID 82221281) has the molecular formula C9H8N6S and a molecular weight of 232.27 g/mol. Its IUPAC name is 5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
PubChem CID82221281
Molecular FormulaC9H8N6S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC Name5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCc1nnc(-n2nnc(C#N)c2C2CC2)s1
InChIInChI=1S/C9H8N6S/c1-5-11-13-9(16-5)15-8(6-2-3-6)7(4-10)12-14-15/h6H,2-3H2,1H3
InChIKeyNCFPENYGZKUFKQ-UHFFFAOYSA-N
XLogP1.18
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The IUPAC name of 5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (CID 82221281) is 5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is Cc1nnc(-n2nnc(C#N)c2C2CC2)s1.
What is the InChIKey of 5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The InChIKey is NCFPENYGZKUFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6S/c1-5-11-13-9(16-5)15-8(6-2-3-6)7(4-10)12-14-15/h6H,2-3H2,1H3.
What are the key properties of 5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile has a molecular weight of 232.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82221281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).