5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile

C21H22N4O2S — CID 112782438

IUPAC5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESCOc1ccc(-n2c(SCCCCC#N)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C21H22N4O2S/c1-26-17-12-10-16(11-13-17)25-20(18-8-4-5-9-19(18)27-2)23-24-21(25)28-15-7-3-6-14-22/h4-5,8-13H,3,6-7,15H2,1-2H3
InChIKeyKJJDBSMPTSMMHW-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.74
Rot. Bonds9

About 5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile

5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (PubChem CID 112782438) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
PubChem CID112782438
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESCOc1ccc(-n2c(SCCCCC#N)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C21H22N4O2S/c1-26-17-12-10-16(11-13-17)25-20(18-8-4-5-9-19(18)27-2)23-24-21(25)28-15-7-3-6-14-22/h4-5,8-13H,3,6-7,15H2,1-2H3
InChIKeyKJJDBSMPTSMMHW-UHFFFAOYSA-N
XLogP4.74
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 60542225
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40631143
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799282
5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112778208
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2095164
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 37087055

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The IUPAC name of 5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (CID 112782438) is 5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The canonical SMILES for 5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is COc1ccc(-n2c(SCCCCC#N)nnc2-c2ccccc2OC)cc1.
What is the InChIKey of 5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The InChIKey is KJJDBSMPTSMMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-26-17-12-10-16(11-13-17)25-20(18-8-4-5-9-19(18)27-2)23-24-21(25)28-15-7-3-6-14-22/h4-5,8-13H,3,6-7,15H2,1-2H3.
What are the key properties of 5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile has a molecular weight of 394.50 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is sourced from PubChem (CID 112782438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).