5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C11H8N4O2S — CID 114063895

IUPAC5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1c(Sc2ccc(C=O)cc2C#N)n[nH]c1=O
InChIInChI=1S/C11H8N4O2S/c1-15-10(17)13-14-11(15)18-9-3-2-7(6-16)4-8(9)5-12/h2-4,6H,1H3,(H,13,17)
InChIKeyIJVGJZJKRZQNBM-UHFFFAOYSA-N
MW260.28 g/mol
LogP0.94
Rot. Bonds3

About 5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 114063895) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID114063895
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1c(Sc2ccc(C=O)cc2C#N)n[nH]c1=O
InChIInChI=1S/C11H8N4O2S/c1-15-10(17)13-14-11(15)18-9-3-2-7(6-16)4-8(9)5-12/h2-4,6H,1H3,(H,13,17)
InChIKeyIJVGJZJKRZQNBM-UHFFFAOYSA-N
XLogP0.94
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 55129607
2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 79522608
2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62898097
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile
CID 136695178
3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 81283858
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile
CID 62898447
3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 82990246
3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55131511
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 78939006
3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55129605
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 63802722
N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76976868

Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 114063895) is 5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1c(Sc2ccc(C=O)cc2C#N)n[nH]c1=O.
What is the InChIKey of 5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is IJVGJZJKRZQNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c1-15-10(17)13-14-11(15)18-9-3-2-7(6-16)4-8(9)5-12/h2-4,6H,1H3,(H,13,17).
What are the key properties of 5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 260.28 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 114063895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).