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

C9H10N6S — CID 82221266

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1nnc(C)s1
InChIInChI=1S/C9H10N6S/c1-3-4-8-7(5-10)12-14-15(8)9-13-11-6(2)16-9/h3-4H2,1-2H3
InChIKeyVCRDNYSEJMELNQ-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.25
Rot. Bonds3

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

1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile (PubChem CID 82221266) has the molecular formula C9H10N6S and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile
PubChem CID82221266
Molecular FormulaC9H10N6S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1nnc(C)s1
InChIInChI=1S/C9H10N6S/c1-3-4-8-7(5-10)12-14-15(8)9-13-11-6(2)16-9/h3-4H2,1-2H3
InChIKeyVCRDNYSEJMELNQ-UHFFFAOYSA-N
XLogP1.25
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile (CID 82221266) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile is CCCc1c(C#N)nnn1-c1nnc(C)s1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile?
The InChIKey is VCRDNYSEJMELNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6S/c1-3-4-8-7(5-10)12-14-15(8)9-13-11-6(2)16-9/h3-4H2,1-2H3.
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile?
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile has a molecular weight of 234.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82221266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).