3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione

C24H19N5OS — CID 16742301

IUPAC3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2nc(-c3n[nH]c(=S)n3-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C24H19N5OS/c1-30-20-14-12-19(13-15-20)29-22(17-8-4-2-5-9-17)16-21(27-29)23-25-26-24(31)28(23)18-10-6-3-7-11-18/h2-16H,1H3,(H,26,31)
InChIKeyBLQJAZLZPYRXSC-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.46
Rot. Bonds5

About 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 16742301) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID16742301
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2nc(-c3n[nH]c(=S)n3-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C24H19N5OS/c1-30-20-14-12-19(13-15-20)29-22(17-8-4-2-5-9-17)16-21(27-29)23-25-26-24(31)28(23)18-10-6-3-7-11-18/h2-16H,1H3,(H,26,31)
InChIKeyBLQJAZLZPYRXSC-UHFFFAOYSA-N
XLogP5.46
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole
CID 71713430
2-(4-methoxyphenyl)-5-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]-1,3,4-oxadiazole
CID 1497065
3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1258899
1,3,5-triphenylpyrazole
CID 626614
3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole
CID 91273356
1,5-bis[4-(3,5-diphenylpyrazol-1-yl)phenyl]-2,6-diphenylpyrrolo[2,3-f]indole
CID 71016751
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
3-(4-methoxyphenyl)-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 16751865
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
1-(4-fluorophenyl)-3-(2-methoxyphenyl)-5-phenylpyrazole
CID 71568811

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 16742301) is 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is COc1ccc(-n2nc(-c3n[nH]c(=S)n3-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BLQJAZLZPYRXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-30-20-14-12-19(13-15-20)29-22(17-8-4-2-5-9-17)16-21(27-29)23-25-26-24(31)28(23)18-10-6-3-7-11-18/h2-16H,1H3,(H,26,31).
What are the key properties of 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 425.52 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16742301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).