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

C13H13N5S — CID 4189487

IUPAC3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2-c2ccccc2)nn1C
InChIInChI=1S/C13H13N5S/c1-9-8-11(16-17(9)2)12-14-15-13(19)18(12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,19)
InChIKeyCZMJYYQHVSCJRX-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.64
Rot. Bonds2

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

3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 4189487) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID4189487
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2-c2ccccc2)nn1C
InChIInChI=1S/C13H13N5S/c1-9-8-11(16-17(9)2)12-14-15-13(19)18(12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,19)
InChIKeyCZMJYYQHVSCJRX-UHFFFAOYSA-N
XLogP2.64
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 4189487) is 3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2-c2ccccc2)nn1C.
What is the InChIKey of 3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CZMJYYQHVSCJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-9-8-11(16-17(9)2)12-14-15-13(19)18(12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,19).
What are the key properties of 3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 271.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4189487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).