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

C15H17N5OS — CID 842628

IUPAC3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(-c3cc(C)nn3C)n[nH]c2=S)cc1
InChIInChI=1S/C15H17N5OS/c1-4-21-12-7-5-11(6-8-12)20-14(16-17-15(20)22)13-9-10(2)18-19(13)3/h5-9H,4H2,1-3H3,(H,17,22)
InChIKeyDIXXARDXPMBUAC-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.04
Rot. Bonds4

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

3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 842628) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID842628
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(-c3cc(C)nn3C)n[nH]c2=S)cc1
InChIInChI=1S/C15H17N5OS/c1-4-21-12-7-5-11(6-8-12)20-14(16-17-15(20)22)13-9-10(2)18-19(13)3/h5-9H,4H2,1-3H3,(H,17,22)
InChIKeyDIXXARDXPMBUAC-UHFFFAOYSA-N
XLogP3.04
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.04
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-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 842628) is 3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-n2c(-c3cc(C)nn3C)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DIXXARDXPMBUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-4-21-12-7-5-11(6-8-12)20-14(16-17-15(20)22)13-9-10(2)18-19(13)3/h5-9H,4H2,1-3H3,(H,17,22).
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 315.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 842628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).