3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

C15H16ClN5OS — CID 752834

IUPAC3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(-c3nn(C)c(C)c3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C15H16ClN5OS/c1-4-22-11-7-5-10(6-8-11)21-14(17-18-15(21)23)13-12(16)9(2)20(3)19-13/h5-8H,4H2,1-3H3,(H,18,23)
InChIKeyLCYLXCFNKDTOIB-UHFFFAOYSA-N
MW349.85 g/mol
LogP3.69
Rot. Bonds4

About 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 752834) has the molecular formula C15H16ClN5OS and a molecular weight of 349.85 g/mol. Its IUPAC name is 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID752834
Molecular FormulaC15H16ClN5OS
Molecular Weight349.85 g/mol
Exact Mass349.08
IUPAC Name3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(-c3nn(C)c(C)c3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C15H16ClN5OS/c1-4-22-11-7-5-10(6-8-11)21-14(17-18-15(21)23)13-12(16)9(2)20(3)19-13/h5-8H,4H2,1-3H3,(H,18,23)
InChIKeyLCYLXCFNKDTOIB-UHFFFAOYSA-N
XLogP3.69
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.85
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 752834) is 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-n2c(-c3nn(C)c(C)c3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LCYLXCFNKDTOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5OS/c1-4-22-11-7-5-10(6-8-11)21-14(17-18-15(21)23)13-12(16)9(2)20(3)19-13/h5-8H,4H2,1-3H3,(H,18,23).
What are the key properties of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 349.85 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 752834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).