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

C14H15N5S — CID 4610881

IUPAC4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccn(Cc2n[nH]c(=S)n2Cc2ccccc2)n1
InChIInChI=1S/C14H15N5S/c1-11-7-8-18(17-11)10-13-15-16-14(20)19(13)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,16,20)
InChIKeyYJFIUXGJBYLYSK-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.54
Rot. Bonds4

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

4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4610881) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID4610881
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccn(Cc2n[nH]c(=S)n2Cc2ccccc2)n1
InChIInChI=1S/C14H15N5S/c1-11-7-8-18(17-11)10-13-15-16-14(20)19(13)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,16,20)
InChIKeyYJFIUXGJBYLYSK-UHFFFAOYSA-N
XLogP2.54
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.54
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-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 4610881) is 4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccn(Cc2n[nH]c(=S)n2Cc2ccccc2)n1.
What is the InChIKey of 4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YJFIUXGJBYLYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-11-7-8-18(17-11)10-13-15-16-14(20)19(13)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,16,20).
What are the key properties of 4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 285.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4610881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).