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

C13H12ClN5S — CID 842639

IUPAC4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN5S/c1-8-11(7-18(2)17-8)12-15-16-13(20)19(12)10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,16,20)
InChIKeyOHUIDCWVRWANQZ-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.29
Rot. Bonds2

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

4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 842639) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID842639
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN5S/c1-8-11(7-18(2)17-8)12-15-16-13(20)19(12)10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,16,20)
InChIKeyOHUIDCWVRWANQZ-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 4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 842639) is 4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is Cc1nn(C)cc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OHUIDCWVRWANQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c1-8-11(7-18(2)17-8)12-15-16-13(20)19(12)10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,16,20).
What are the key properties of 4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-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 4-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 842639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).