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

C11H12N6OS — CID 82813737

IUPAC3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile
SMILESCCCn1c(Sc2nccc(C#N)c2N)n[nH]c1=O
InChIInChI=1S/C11H12N6OS/c1-2-5-17-10(18)15-16-11(17)19-9-8(13)7(6-12)3-4-14-9/h3-4H,2,5,13H2,1H3,(H,15,18)
InChIKeyBZKMVQHOUIGAOG-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.98
Rot. Bonds4

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

3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile (PubChem CID 82813737) has the molecular formula C11H12N6OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile
PubChem CID82813737
Molecular FormulaC11H12N6OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile
SMILESCCCn1c(Sc2nccc(C#N)c2N)n[nH]c1=O
InChIInChI=1S/C11H12N6OS/c1-2-5-17-10(18)15-16-11(17)19-9-8(13)7(6-12)3-4-14-9/h3-4H,2,5,13H2,1H3,(H,15,18)
InChIKeyBZKMVQHOUIGAOG-UHFFFAOYSA-N
XLogP0.98
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile?
The IUPAC name of 3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile (CID 82813737) is 3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile is CCCn1c(Sc2nccc(C#N)c2N)n[nH]c1=O.
What is the InChIKey of 3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile?
The InChIKey is BZKMVQHOUIGAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-2-5-17-10(18)15-16-11(17)19-9-8(13)7(6-12)3-4-14-9/h3-4H,2,5,13H2,1H3,(H,15,18).
What are the key properties of 3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile?
3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile has a molecular weight of 276.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile is sourced from PubChem (CID 82813737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).