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

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

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Launch Full Analysis

Related Compounds

6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
CID 62898094
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79875342
3-[(2-fluoro-4-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 104032380
4-ethyl-3-[(2-fluoro-4-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 104032381
4-cyclopropyl-3-[(2-fluoro-4-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 104032382
3-[(2-fluoro-4-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 104032383
3-[(2-fluoro-4-pyridinyl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104032384
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 106748803
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 106748805
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 106748806
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 106748808
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 106748810

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).