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

C12H14N6S — CID 82221287

IUPAC5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCc1nnc(-n2nnc(C#N)c2C2CCCCC2)s1
InChIInChI=1S/C12H14N6S/c1-8-14-16-12(19-8)18-11(10(7-13)15-17-18)9-5-3-2-4-6-9/h9H,2-6H2,1H3
InChIKeyUTIBVDRTTGQTQA-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.35
Rot. Bonds2

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

5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (PubChem CID 82221287) has the molecular formula C12H14N6S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
PubChem CID82221287
Molecular FormulaC12H14N6S
Molecular Weight274.35 g/mol
Exact Mass274.10
IUPAC Name5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCc1nnc(-n2nnc(C#N)c2C2CCCCC2)s1
InChIInChI=1S/C12H14N6S/c1-8-14-16-12(19-8)18-11(10(7-13)15-17-18)9-5-3-2-4-6-9/h9H,2-6H2,1H3
InChIKeyUTIBVDRTTGQTQA-UHFFFAOYSA-N
XLogP2.35
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The IUPAC name of 5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (CID 82221287) is 5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is Cc1nnc(-n2nnc(C#N)c2C2CCCCC2)s1.
What is the InChIKey of 5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The InChIKey is UTIBVDRTTGQTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6S/c1-8-14-16-12(19-8)18-11(10(7-13)15-17-18)9-5-3-2-4-6-9/h9H,2-6H2,1H3.
What are the key properties of 5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82221287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).