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

C11H14N6S — CID 82221278

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1nnc(C)s1
InChIInChI=1S/C11H14N6S/c1-4-8(5-2)10-9(6-12)14-16-17(10)11-15-13-7(3)18-11/h8H,4-5H2,1-3H3
InChIKeyZQIFIAIILVGWBW-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.20
Rot. Bonds4

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

1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile (PubChem CID 82221278) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile
PubChem CID82221278
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1nnc(C)s1
InChIInChI=1S/C11H14N6S/c1-4-8(5-2)10-9(6-12)14-16-17(10)11-15-13-7(3)18-11/h8H,4-5H2,1-3H3
InChIKeyZQIFIAIILVGWBW-UHFFFAOYSA-N
XLogP2.20
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.20
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-pentan-3-yltriazole-4-carbonitrile?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile (CID 82221278) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile is CCC(CC)c1c(C#N)nnn1-c1nnc(C)s1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile?
The InChIKey is ZQIFIAIILVGWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c1-4-8(5-2)10-9(6-12)14-16-17(10)11-15-13-7(3)18-11/h8H,4-5H2,1-3H3.
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile?
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pentan-3-yltriazole-4-carbonitrile has a molecular weight of 262.34 g/mol, XLogP of 2.20, 4 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-pentan-3-yltriazole-4-carbonitrile is sourced from PubChem (CID 82221278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).