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

C11H14N6S — CID 82221456

IUPAC5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCC(C)c1nnc(-n2nnc(C#N)c2C(C)C)s1
InChIInChI=1S/C11H14N6S/c1-6(2)9-8(5-12)13-16-17(9)11-15-14-10(18-11)7(3)4/h6-7H,1-4H3
InChIKeyLXPFCLAZUMMYDQ-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.24
Rot. Bonds3

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

5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (PubChem CID 82221456) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
PubChem CID82221456
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCC(C)c1nnc(-n2nnc(C#N)c2C(C)C)s1
InChIInChI=1S/C11H14N6S/c1-6(2)9-8(5-12)13-16-17(9)11-15-14-10(18-11)7(3)4/h6-7H,1-4H3
InChIKeyLXPFCLAZUMMYDQ-UHFFFAOYSA-N
XLogP2.24
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The IUPAC name of 5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (CID 82221456) is 5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is CC(C)c1nnc(-n2nnc(C#N)c2C(C)C)s1.
What is the InChIKey of 5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The InChIKey is LXPFCLAZUMMYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c1-6(2)9-8(5-12)13-16-17(9)11-15-14-10(18-11)7(3)4/h6-7H,1-4H3.
What are the key properties of 5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile has a molecular weight of 262.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82221456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).