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

C22H24N4OS — CID 112782824

IUPAC2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCOc1ccc(-n2c(SC(C)C#N)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H24N4OS/c1-15(14-23)28-21-25-24-20(16-6-8-17(9-7-16)22(2,3)4)26(21)18-10-12-19(27-5)13-11-18/h6-13,15H,1-5H3
InChIKeyFEQVVDMYZFFXGI-UHFFFAOYSA-N
MW392.53 g/mol
LogP5.24
Rot. Bonds5

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

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 112782824) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID112782824
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCOc1ccc(-n2c(SC(C)C#N)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H24N4OS/c1-15(14-23)28-21-25-24-20(16-6-8-17(9-7-16)22(2,3)4)26(21)18-10-12-19(27-5)13-11-18/h6-13,15H,1-5H3
InChIKeyFEQVVDMYZFFXGI-UHFFFAOYSA-N
XLogP5.24
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile with MolForge

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78763487
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18205455
(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7225185
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215
(2R)-2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7275176
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51140833
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3764212
3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7863008
2-[[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3324144
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7863010
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42902350

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 112782824) is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is COc1ccc(-n2c(SC(C)C#N)nnc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is FEQVVDMYZFFXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-15(14-23)28-21-25-24-20(16-6-8-17(9-7-16)22(2,3)4)26(21)18-10-12-19(27-5)13-11-18/h6-13,15H,1-5H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 392.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 112782824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).