3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile

C11H12N6OS — CID 103470920

IUPAC3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
SMILESCC(C)n1c(Sc2ccc(N)c(C#N)n2)n[nH]c1=O
InChIInChI=1S/C11H12N6OS/c1-6(2)17-10(18)15-16-11(17)19-9-4-3-7(13)8(5-12)14-9/h3-4,6H,13H2,1-2H3,(H,15,18)
InChIKeyNIXIENJKXMEXBC-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.15
Rot. Bonds3

About 3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile

3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile (PubChem CID 103470920) has the molecular formula C11H12N6OS and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
PubChem CID103470920
Molecular FormulaC11H12N6OS
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC Name3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
SMILESCC(C)n1c(Sc2ccc(N)c(C#N)n2)n[nH]c1=O
InChIInChI=1S/C11H12N6OS/c1-6(2)17-10(18)15-16-11(17)19-9-4-3-7(13)8(5-12)14-9/h3-4,6H,13H2,1-2H3,(H,15,18)
InChIKeyNIXIENJKXMEXBC-UHFFFAOYSA-N
XLogP1.15
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile (CID 103470920) is 3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile is CC(C)n1c(Sc2ccc(N)c(C#N)n2)n[nH]c1=O.
What is the InChIKey of 3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile?
The InChIKey is NIXIENJKXMEXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-6(2)17-10(18)15-16-11(17)19-9-4-3-7(13)8(5-12)14-9/h3-4,6H,13H2,1-2H3,(H,15,18).
What are the key properties of 3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile?
3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile has a molecular weight of 276.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 103470920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).