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

C12H12N4O2S — CID 47106415

IUPAC4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESCn1c(SCCOc2ccc(C#N)cc2)n[nH]c1=O
InChIInChI=1S/C12H12N4O2S/c1-16-11(17)14-15-12(16)19-7-6-18-10-4-2-9(8-13)3-5-10/h2-5H,6-7H2,1H3,(H,14,17)
InChIKeyIDZKAPCWAZFFOH-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.15
Rot. Bonds5

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

4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile (PubChem CID 47106415) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
PubChem CID47106415
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESCn1c(SCCOc2ccc(C#N)cc2)n[nH]c1=O
InChIInChI=1S/C12H12N4O2S/c1-16-11(17)14-15-12(16)19-7-6-18-10-4-2-9(8-13)3-5-10/h2-5H,6-7H2,1H3,(H,14,17)
InChIKeyIDZKAPCWAZFFOH-UHFFFAOYSA-N
XLogP1.15
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 17482311
4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
CID 107785941
3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 8602958
4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
CID 104588387
3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64632965
N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 87018816
2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 63053399
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 62884102
4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 25468521
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzoate
CID 55844407
3-[3-(4-chlorophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8950806
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile
CID 17482304

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile (CID 47106415) is 4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile is Cn1c(SCCOc2ccc(C#N)cc2)n[nH]c1=O.
What is the InChIKey of 4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
The InChIKey is IDZKAPCWAZFFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-16-11(17)14-15-12(16)19-7-6-18-10-4-2-9(8-13)3-5-10/h2-5H,6-7H2,1H3,(H,14,17).
What are the key properties of 4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile has a molecular weight of 276.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 47106415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).