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

C14H14ClN5S — CID 752826

IUPAC3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3nn(C)c(C)c3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C14H14ClN5S/c1-8-4-6-10(7-5-8)20-13(16-17-14(20)21)12-11(15)9(2)19(3)18-12/h4-7H,1-3H3,(H,17,21)
InChIKeyNSTONUHPDDLKGD-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.60
Rot. Bonds2

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

3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 752826) has the molecular formula C14H14ClN5S and a molecular weight of 319.82 g/mol. Its IUPAC name is 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID752826
Molecular FormulaC14H14ClN5S
Molecular Weight319.82 g/mol
Exact Mass319.07
IUPAC Name3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3nn(C)c(C)c3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C14H14ClN5S/c1-8-4-6-10(7-5-8)20-13(16-17-14(20)21)12-11(15)9(2)19(3)18-12/h4-7H,1-3H3,(H,17,21)
InChIKeyNSTONUHPDDLKGD-UHFFFAOYSA-N
XLogP3.60
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.60
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-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 752826) is 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3nn(C)c(C)c3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NSTONUHPDDLKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5S/c1-8-4-6-10(7-5-8)20-13(16-17-14(20)21)12-11(15)9(2)19(3)18-12/h4-7H,1-3H3,(H,17,21).
What are the key properties of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 319.82 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 752826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).