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

C17H15N3O2S — CID 17372043

IUPAC4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCc2ccccc2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O2S/c23-17-19-18-16(9-6-12-4-2-1-3-5-12)20(17)13-7-8-14-15(10-13)22-11-21-14/h1-5,7-8,10H,6,9,11H2,(H,19,23)
InChIKeyLXZFCZXSIWTDTE-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.44
Rot. Bonds4

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

4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17372043) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID17372043
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCc2ccccc2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O2S/c23-17-19-18-16(9-6-12-4-2-1-3-5-12)20(17)13-7-8-14-15(10-13)22-11-21-14/h1-5,7-8,10H,6,9,11H2,(H,19,23)
InChIKeyLXZFCZXSIWTDTE-UHFFFAOYSA-N
XLogP3.44
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 2030287
5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 676205
3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 843793
3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 750833
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1952606
4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2028940
1-(Benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea
CID 162669713
4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 951887
3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2423962
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 1868505
5-amino-1-(1,3-benzodioxol-5-yl)-4-phenyl-1,2-dihydro-3H-pyrrol-3-one
CID 135402545
(1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea
CID 51360485

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 17372043) is 4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CCc2ccccc2)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LXZFCZXSIWTDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c23-17-19-18-16(9-6-12-4-2-1-3-5-12)20(17)13-7-8-14-15(10-13)22-11-21-14/h1-5,7-8,10H,6,9,11H2,(H,19,23).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 325.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17372043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).