3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C14H15N5S — CID 2744177

IUPAC3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCn1nc(C)cc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H15N5S/c1-3-18-12(9-10(2)17-18)13-15-16-14(20)19(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,20)
InChIKeyZEQKUZZCXKEXPU-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.12
Rot. Bonds3

About 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2744177) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2744177
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCn1nc(C)cc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H15N5S/c1-3-18-12(9-10(2)17-18)13-15-16-14(20)19(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,20)
InChIKeyZEQKUZZCXKEXPU-UHFFFAOYSA-N
XLogP3.12
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.12
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

5-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 848944
3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 2033202
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 752833
5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 842675
5-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 999054
3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 1000574
5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 4151261
3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 4302597
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843878
5-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 848904
4-benzyl-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 998440
4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 1000431

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 2744177) is 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is CCn1nc(C)cc1-c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZEQKUZZCXKEXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-3-18-12(9-10(2)17-18)13-15-16-14(20)19(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,20).
What are the key properties of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 285.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2744177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).