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

C14H15N5S — CID 4992119

IUPAC4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(Cn3ccc(C)n3)n[nH]c2=S)c1
InChIInChI=1S/C14H15N5S/c1-10-4-3-5-12(8-10)19-13(15-16-14(19)20)9-18-7-6-11(2)17-18/h3-8H,9H2,1-2H3,(H,16,20)
InChIKeyAGAQKDFFPIULKK-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.79
Rot. Bonds3

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

4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4992119) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID4992119
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(Cn3ccc(C)n3)n[nH]c2=S)c1
InChIInChI=1S/C14H15N5S/c1-10-4-3-5-12(8-10)19-13(15-16-14(19)20)9-18-7-6-11(2)17-18/h3-8H,9H2,1-2H3,(H,16,20)
InChIKeyAGAQKDFFPIULKK-UHFFFAOYSA-N
XLogP2.79
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.79
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-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 4992119) is 4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(Cn3ccc(C)n3)n[nH]c2=S)c1.
What is the InChIKey of 4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AGAQKDFFPIULKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-10-4-3-5-12(8-10)19-13(15-16-14(19)20)9-18-7-6-11(2)17-18/h3-8H,9H2,1-2H3,(H,16,20).
What are the key properties of 4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 285.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4992119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).