3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione

C18H19N7S — CID 127027962

IUPAC3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2nccc2-n2c(-c3cc(C)n(C)n3)n[nH]c2=S)cc1
InChIInChI=1S/C18H19N7S/c1-12-4-6-14(7-5-12)11-24-16(8-9-19-24)25-17(20-21-18(25)26)15-10-13(2)23(3)22-15/h4-10H,11H2,1-3H3,(H,21,26)
InChIKeyPFDBRRYDVYLJMX-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.19
Rot. Bonds4

About 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione

3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 127027962) has the molecular formula C18H19N7S and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID127027962
Molecular FormulaC18H19N7S
Molecular Weight365.47 g/mol
Exact Mass365.14
IUPAC Name3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2nccc2-n2c(-c3cc(C)n(C)n3)n[nH]c2=S)cc1
InChIInChI=1S/C18H19N7S/c1-12-4-6-14(7-5-12)11-24-16(8-9-19-24)25-17(20-21-18(25)26)15-10-13(2)23(3)22-15/h4-10H,11H2,1-3H3,(H,21,26)
InChIKeyPFDBRRYDVYLJMX-UHFFFAOYSA-N
XLogP3.19
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-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

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione (CID 127027962) is 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2nccc2-n2c(-c3cc(C)n(C)n3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PFDBRRYDVYLJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7S/c1-12-4-6-14(7-5-12)11-24-16(8-9-19-24)25-17(20-21-18(25)26)15-10-13(2)23(3)22-15/h4-10H,11H2,1-3H3,(H,21,26).
What are the key properties of 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 365.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-3-yl)-4-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 127027962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).