5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile

C12H16N6S — CID 82221453

IUPAC5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1nnc(C(C)C)s1
InChIInChI=1S/C12H16N6S/c1-4-5-6-10-9(7-13)14-17-18(10)12-16-15-11(19-12)8(2)3/h8H,4-6H2,1-3H3
InChIKeyYXPLVKQKGAGVGK-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.46
Rot. Bonds5

About 5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile

5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (PubChem CID 82221453) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
PubChem CID82221453
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1nnc(C(C)C)s1
InChIInChI=1S/C12H16N6S/c1-4-5-6-10-9(7-13)14-17-18(10)12-16-15-11(19-12)8(2)3/h8H,4-6H2,1-3H3
InChIKeyYXPLVKQKGAGVGK-UHFFFAOYSA-N
XLogP2.46
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (CID 82221453) is 5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is CCCCc1c(C#N)nnn1-c1nnc(C(C)C)s1.
What is the InChIKey of 5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The InChIKey is YXPLVKQKGAGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-4-5-6-10-9(7-13)14-17-18(10)12-16-15-11(19-12)8(2)3/h8H,4-6H2,1-3H3.
What are the key properties of 5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile has a molecular weight of 276.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82221453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).