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

C15H17N5OS — CID 4776325

IUPAC4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1OCc1n[nH]c(=S)n1-c1cn(C)nc1C
InChIInChI=1S/C15H17N5OS/c1-10-6-4-5-7-13(10)21-9-14-16-17-15(22)20(14)12-8-19(3)18-11(12)2/h4-8H,9H2,1-3H3,(H,17,22)
InChIKeyRZBKDADDDSUURQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.86
Rot. Bonds4

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

4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4776325) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID4776325
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1OCc1n[nH]c(=S)n1-c1cn(C)nc1C
InChIInChI=1S/C15H17N5OS/c1-10-6-4-5-7-13(10)21-9-14-16-17-15(22)20(14)12-8-19(3)18-11(12)2/h4-8H,9H2,1-3H3,(H,17,22)
InChIKeyRZBKDADDDSUURQ-UHFFFAOYSA-N
XLogP2.86
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 4776325) is 4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccccc1OCc1n[nH]c(=S)n1-c1cn(C)nc1C.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RZBKDADDDSUURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-10-6-4-5-7-13(10)21-9-14-16-17-15(22)20(14)12-8-19(3)18-11(12)2/h4-8H,9H2,1-3H3,(H,17,22).
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 315.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4776325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).