4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C17H17N3OS — CID 17372040

IUPAC4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(CCc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C17H17N3OS/c1-21-15-9-5-8-14(12-15)20-16(18-19-17(20)22)11-10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,19,22)
InChIKeyNNZKOQGWWOLFSG-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.72
Rot. Bonds5

About 4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17372040) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID17372040
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(CCc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C17H17N3OS/c1-21-15-9-5-8-14(12-15)20-16(18-19-17(20)22)11-10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,19,22)
InChIKeyNNZKOQGWWOLFSG-UHFFFAOYSA-N
XLogP3.72
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 17372040) is 4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-n2c(CCc3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NNZKOQGWWOLFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-15-9-5-8-14(12-15)20-16(18-19-17(20)22)11-10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,19,22).
What are the key properties of 4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 311.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17372040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).