4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C15H11N5S2 — CID 713948

IUPAC4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccsc3)n[nH]2)n1-c1ccccc1
InChIInChI=1S/C15H11N5S2/c21-15-19-18-14(20(15)11-4-2-1-3-5-11)13-8-12(16-17-13)10-6-7-22-9-10/h1-9H,(H,16,17)(H,19,21)
InChIKeyOLCNJTFTCGGHAB-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.05
Rot. Bonds3

About 4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 713948) has the molecular formula C15H11N5S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID713948
Molecular FormulaC15H11N5S2
Molecular Weight325.42 g/mol
Exact Mass325.05
IUPAC Name4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccsc3)n[nH]2)n1-c1ccccc1
InChIInChI=1S/C15H11N5S2/c21-15-19-18-14(20(15)11-4-2-1-3-5-11)13-8-12(16-17-13)10-6-7-22-9-10/h1-9H,(H,16,17)(H,19,21)
InChIKeyOLCNJTFTCGGHAB-UHFFFAOYSA-N
XLogP4.05
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methyl-1H-pyrazol-3-yl)-4-[(3-methyl-2-thiophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860689
3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6869836
4-naphthalen-1-yl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1315834
4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6860289
1-(4-{3-mercapto-5-[3-(3-thienyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazol-4-yl}phenyl)ethanone
CID 1090777
4-[(5-bromanylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6891860
1-(5-thiophen-2-yl-1H-pyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2823132
CID 2068085
CID 2068085
4-[(3-methyl-2-thiophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1390688
3-(2,4-difluoroanilino)-5-thiophen-2-yl-1H-pyrazole-4-carbonitrile
CID 156597583
3-(4-fluoroanilino)-5-thiophen-2-yl-1H-pyrazole-4-carbonitrile
CID 156597724
N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-thiophen-2-yl-1H-pyrazol-3-amine
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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 713948) is 4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(-c3ccsc3)n[nH]2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OLCNJTFTCGGHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S2/c21-15-19-18-14(20(15)11-4-2-1-3-5-11)13-8-12(16-17-13)10-6-7-22-9-10/h1-9H,(H,16,17)(H,19,21).
What are the key properties of 4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 325.42 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 713948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).