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

C10H12N6S — CID 82221269

IUPAC5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1nnc(C)s1
InChIInChI=1S/C10H12N6S/c1-3-4-5-9-8(6-11)13-15-16(9)10-14-12-7(2)17-10/h3-5H2,1-2H3
InChIKeyNJOFAGUVWZWZPL-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.64
Rot. Bonds4

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

5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (PubChem CID 82221269) has the molecular formula C10H12N6S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
PubChem CID82221269
Molecular FormulaC10H12N6S
Molecular Weight248.31 g/mol
Exact Mass248.08
IUPAC Name5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1nnc(C)s1
InChIInChI=1S/C10H12N6S/c1-3-4-5-9-8(6-11)13-15-16(9)10-14-12-7(2)17-10/h3-5H2,1-2H3
InChIKeyNJOFAGUVWZWZPL-UHFFFAOYSA-N
XLogP1.64
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.64
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-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile (CID 82221269) is 5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is CCCCc1c(C#N)nnn1-c1nnc(C)s1.
What is the InChIKey of 5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
The InChIKey is NJOFAGUVWZWZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c1-3-4-5-9-8(6-11)13-15-16(9)10-14-12-7(2)17-10/h3-5H2,1-2H3.
What are the key properties of 5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile?
5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile has a molecular weight of 248.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82221269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).