3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione

C7H9N5S — CID 130585923

IUPAC3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(Cn2ccnc2)n[nH]c1=S
InChIInChI=1S/C7H9N5S/c1-11-6(9-10-7(11)13)4-12-3-2-8-5-12/h2-3,5H,4H2,1H3,(H,10,13)
InChIKeyRGZWGKGVZPCCLB-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.72
Rot. Bonds2

About 3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 130585923) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID130585923
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(Cn2ccnc2)n[nH]c1=S
InChIInChI=1S/C7H9N5S/c1-11-6(9-10-7(11)13)4-12-3-2-8-5-12/h2-3,5H,4H2,1H3,(H,10,13)
InChIKeyRGZWGKGVZPCCLB-UHFFFAOYSA-N
XLogP0.72
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.72
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-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 130585923) is 3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(Cn2ccnc2)n[nH]c1=S.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RGZWGKGVZPCCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c1-11-6(9-10-7(11)13)4-12-3-2-8-5-12/h2-3,5H,4H2,1H3,(H,10,13).
What are the key properties of 3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 195.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 130585923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).