4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile

C13H14N4OS — CID 104588387

IUPAC4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
SMILESCn1ncnc1SCCCOc1ccc(C#N)cc1
InChIInChI=1S/C13H14N4OS/c1-17-13(15-10-16-17)19-8-2-7-18-12-5-3-11(9-14)4-6-12/h3-6,10H,2,7-8H2,1H3
InChIKeyHDOXDGOCMARAQI-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.25
Rot. Bonds6

About 4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile

4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile (PubChem CID 104588387) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
PubChem CID104588387
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
SMILESCn1ncnc1SCCCOc1ccc(C#N)cc1
InChIInChI=1S/C13H14N4OS/c1-17-13(15-10-16-17)19-8-2-7-18-12-5-3-11(9-14)4-6-12/h3-6,10H,2,7-8H2,1H3
InChIKeyHDOXDGOCMARAQI-UHFFFAOYSA-N
XLogP2.25
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 104603109
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 113431641
5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602646
4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile
CID 43289942
4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
CID 43289176
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide
CID 104603240
4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 47106415
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
CID 104588095
4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 43290042
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile (CID 104588387) is 4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile is Cn1ncnc1SCCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile?
The InChIKey is HDOXDGOCMARAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-17-13(15-10-16-17)19-8-2-7-18-12-5-3-11(9-14)4-6-12/h3-6,10H,2,7-8H2,1H3.
What are the key properties of 4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile?
4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile is sourced from PubChem (CID 104588387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).