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

C21H22N4OS — CID 7278257

IUPAC4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESCOc1ccc(-c2nnc(SCCCC#N)n2CCc2ccccc2)cc1
InChIInChI=1S/C21H22N4OS/c1-26-19-11-9-18(10-12-19)20-23-24-21(27-16-6-5-14-22)25(20)15-13-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13,15-16H2,1H3
InChIKeyPSOFADDRWBLQNR-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.59
Rot. Bonds9

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

4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 7278257) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID7278257
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESCOc1ccc(-c2nnc(SCCCC#N)n2CCc2ccccc2)cc1
InChIInChI=1S/C21H22N4OS/c1-26-19-11-9-18(10-12-19)20-23-24-21(27-16-6-5-14-22)25(20)15-13-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13,15-16H2,1H3
InChIKeyPSOFADDRWBLQNR-UHFFFAOYSA-N
XLogP4.59
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile with MolForge

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Related Compounds

3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 2436171
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16564707
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7169932
2-ethyl-4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 29473143
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
methyl (2S)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7634291
3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631604
3-(4-methoxyphenyl)-4-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2436128
3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38865760
N'-[2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25478256
2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3170157

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 7278257) is 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is COc1ccc(-c2nnc(SCCCC#N)n2CCc2ccccc2)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is PSOFADDRWBLQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-26-19-11-9-18(10-12-19)20-23-24-21(27-16-6-5-14-22)25(20)15-13-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13,15-16H2,1H3.
What are the key properties of 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 378.50 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 7278257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).