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

C21H22N4S — CID 112778208

IUPAC5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESCc1ccc(-c2nnc(SCCCCC#N)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H22N4S/c1-16-6-10-18(11-7-16)20-23-24-21(26-15-5-3-4-14-22)25(20)19-12-8-17(2)9-13-19/h6-13H,3-5,15H2,1-2H3
InChIKeyYNPKCFYPPLDBDG-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.34
Rot. Bonds7

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

5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (PubChem CID 112778208) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
PubChem CID112778208
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESCc1ccc(-c2nnc(SCCCCC#N)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H22N4S/c1-16-6-10-18(11-7-16)20-23-24-21(26-15-5-3-4-14-22)25(20)19-12-8-17(2)9-13-19/h6-13H,3-5,15H2,1-2H3
InChIKeyYNPKCFYPPLDBDG-UHFFFAOYSA-N
XLogP5.34
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2109756
5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112782438
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221
3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 8011841
3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 26482209
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78764746
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid
CID 42741267
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841

Frequently Asked Questions

What is the IUPAC name of 5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The IUPAC name of 5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (CID 112778208) is 5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The canonical SMILES for 5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is Cc1ccc(-c2nnc(SCCCCC#N)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The InChIKey is YNPKCFYPPLDBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-16-6-10-18(11-7-16)20-23-24-21(26-15-5-3-4-14-22)25(20)19-12-8-17(2)9-13-19/h6-13H,3-5,15H2,1-2H3.
What are the key properties of 5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile has a molecular weight of 362.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is sourced from PubChem (CID 112778208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).