4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione

C14H14ClN5S — CID 4138292

IUPAC4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cnn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C14H14ClN5S/c1-10-8-16-19(9-10)6-5-13-17-18-14(21)20(13)12-4-2-3-11(15)7-12/h2-4,7-9H,5-6H2,1H3,(H,18,21)
InChIKeyDQYXXCMSSGLSOS-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.33
Rot. Bonds4

About 4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione

4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4138292) has the molecular formula C14H14ClN5S and a molecular weight of 319.82 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID4138292
Molecular FormulaC14H14ClN5S
Molecular Weight319.82 g/mol
Exact Mass319.07
IUPAC Name4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cnn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C14H14ClN5S/c1-10-8-16-19(9-10)6-5-13-17-18-14(21)20(13)12-4-2-3-11(15)7-12/h2-4,7-9H,5-6H2,1H3,(H,18,21)
InChIKeyDQYXXCMSSGLSOS-UHFFFAOYSA-N
XLogP3.33
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.33
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-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 4138292) is 4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1cnn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DQYXXCMSSGLSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5S/c1-10-8-16-19(9-10)6-5-13-17-18-14(21)20(13)12-4-2-3-11(15)7-12/h2-4,7-9H,5-6H2,1H3,(H,18,21).
What are the key properties of 4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 319.82 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4138292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).