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

C14H18N6S — CID 82221359

IUPAC5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCc1nnc(-n2nnc(C#N)c2CCC2CCCCC2)s1
InChIInChI=1S/C14H18N6S/c1-10-16-18-14(21-10)20-13(12(9-15)17-19-20)8-7-11-5-3-2-4-6-11/h11H,2-8H2,1H3
InChIKeyZDKADOHOLJQODI-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.81
Rot. Bonds4

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

5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (PubChem CID 82221359) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
PubChem CID82221359
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCc1nnc(-n2nnc(C#N)c2CCC2CCCCC2)s1
InChIInChI=1S/C14H18N6S/c1-10-16-18-14(21-10)20-13(12(9-15)17-19-20)8-7-11-5-3-2-4-6-11/h11H,2-8H2,1H3
InChIKeyZDKADOHOLJQODI-UHFFFAOYSA-N
XLogP2.81
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The IUPAC name of 5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (CID 82221359) is 5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is Cc1nnc(-n2nnc(C#N)c2CCC2CCCCC2)s1.
What is the InChIKey of 5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The InChIKey is ZDKADOHOLJQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-10-16-18-14(21-10)20-13(12(9-15)17-19-20)8-7-11-5-3-2-4-6-11/h11H,2-8H2,1H3.
What are the key properties of 5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile has a molecular weight of 302.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82221359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).