3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

C18H19N3O2S — CID 78762972

IUPAC3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
SMILESCOc1ccc(-n2c(SCCCO)nnc2-c2ccccc2)cc1
InChIInChI=1S/C18H19N3O2S/c1-23-16-10-8-15(9-11-16)21-17(14-6-3-2-4-7-14)19-20-18(21)24-13-5-12-22/h2-4,6-11,22H,5,12-13H2,1H3
InChIKeyYBUGEVLNOPPZJC-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.42
Rot. Bonds7

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

3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (PubChem CID 78762972) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
PubChem CID78762972
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
SMILESCOc1ccc(-n2c(SCCCO)nnc2-c2ccccc2)cc1
InChIInChI=1S/C18H19N3O2S/c1-23-16-10-8-15(9-11-16)21-17(14-6-3-2-4-7-14)19-20-18(21)24-13-5-12-22/h2-4,6-11,22H,5,12-13H2,1H3
InChIKeyYBUGEVLNOPPZJC-UHFFFAOYSA-N
XLogP3.42
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 5176411
5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide
CID 42730657
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2518415
N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 4244994
N-(2-hydroxyethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46267489
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (CID 78762972) is 3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is COc1ccc(-n2c(SCCCO)nnc2-c2ccccc2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The InChIKey is YBUGEVLNOPPZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-23-16-10-8-15(9-11-16)21-17(14-6-3-2-4-7-14)19-20-18(21)24-13-5-12-22/h2-4,6-11,22H,5,12-13H2,1H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol has a molecular weight of 341.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 78762972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).