4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

C23H26N4S — CID 7169932

IUPAC4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESCC(C)(C)c1ccc(-c2nnc(SCCCC#N)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H26N4S/c1-23(2,3)20-13-11-19(12-14-20)21-25-26-22(28-16-8-7-15-24)27(21)17-18-9-5-4-6-10-18/h4-6,9-14H,7-8,16-17H2,1-3H3
InChIKeyLRRADMGEJVCPTN-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.69
Rot. Bonds7

About 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 7169932) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID7169932
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESCC(C)(C)c1ccc(-c2nnc(SCCCC#N)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H26N4S/c1-23(2,3)20-13-11-19(12-14-20)21-25-26-22(28-16-8-7-15-24)27(21)17-18-9-5-4-6-10-18/h4-6,9-14H,7-8,16-17H2,1-3H3
InChIKeyLRRADMGEJVCPTN-UHFFFAOYSA-N
XLogP5.69
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.69
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

3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
CID 2432765
4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
CID 3965508
5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112785659
4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7278257
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
CID 52547593
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3542969
4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 84601903
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2375230
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4800069

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 7169932) is 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is CC(C)(C)c1ccc(-c2nnc(SCCCC#N)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is LRRADMGEJVCPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c1-23(2,3)20-13-11-19(12-14-20)21-25-26-22(28-16-8-7-15-24)27(21)17-18-9-5-4-6-10-18/h4-6,9-14H,7-8,16-17H2,1-3H3.
What are the key properties of 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 390.56 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 7169932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).