3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C13H12ClN5S — CID 752855

IUPAC3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3nn(C)cc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C13H12ClN5S/c1-8-3-5-9(6-4-8)19-12(15-16-13(19)20)11-10(14)7-18(2)17-11/h3-7H,1-2H3,(H,16,20)
InChIKeyGZRHKRSDLSOQRG-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.29
Rot. Bonds2

About 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 752855) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID752855
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3nn(C)cc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C13H12ClN5S/c1-8-3-5-9(6-4-8)19-12(15-16-13(19)20)11-10(14)7-18(2)17-11/h3-7H,1-2H3,(H,16,20)
InChIKeyGZRHKRSDLSOQRG-UHFFFAOYSA-N
XLogP3.29
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.29
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-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 752855) is 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3nn(C)cc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GZRHKRSDLSOQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c1-8-3-5-9(6-4-8)19-12(15-16-13(19)20)11-10(14)7-18(2)17-11/h3-7H,1-2H3,(H,16,20).
What are the key properties of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 305.79 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 752855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).