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

C11H11N5OS — CID 55156875

IUPAC4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
SMILESCC(C)n1c(Sc2ccnc(C#N)c2)n[nH]c1=O
InChIInChI=1S/C11H11N5OS/c1-7(2)16-10(17)14-15-11(16)18-9-3-4-13-8(5-9)6-12/h3-5,7H,1-2H3,(H,14,17)
InChIKeyWAPJAVQITLNQIF-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.57
Rot. Bonds3

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

4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile (PubChem CID 55156875) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
PubChem CID55156875
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
SMILESCC(C)n1c(Sc2ccnc(C#N)c2)n[nH]c1=O
InChIInChI=1S/C11H11N5OS/c1-7(2)16-10(17)14-15-11(16)18-9-3-4-13-8(5-9)6-12/h3-5,7H,1-2H3,(H,14,17)
InChIKeyWAPJAVQITLNQIF-UHFFFAOYSA-N
XLogP1.57
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile (CID 55156875) is 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile is CC(C)n1c(Sc2ccnc(C#N)c2)n[nH]c1=O.
What is the InChIKey of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile?
The InChIKey is WAPJAVQITLNQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-7(2)16-10(17)14-15-11(16)18-9-3-4-13-8(5-9)6-12/h3-5,7H,1-2H3,(H,14,17).
What are the key properties of 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile?
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile has a molecular weight of 261.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 55156875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).