3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione

C10H19N3S — CID 118123840

IUPAC3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione
SMILESCCCCCCCC1N=NC(=S)N1C
InChIInChI=1S/C10H19N3S/c1-3-4-5-6-7-8-9-11-12-10(14)13(9)2/h9H,3-8H2,1-2H3
InChIKeyRJNZDEVKOMDREX-UHFFFAOYSA-N
MW213.35 g/mol
LogP3.36
Rot. Bonds6

About 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione

3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione (PubChem CID 118123840) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione
PubChem CID118123840
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione
SMILESCCCCCCCC1N=NC(=S)N1C
InChIInChI=1S/C10H19N3S/c1-3-4-5-6-7-8-9-11-12-10(14)13(9)2/h9H,3-8H2,1-2H3
InChIKeyRJNZDEVKOMDREX-UHFFFAOYSA-N
XLogP3.36
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium 4-octyl-5-sulfanylidene-4,5-dihydrotetrazol-1-ide
CID 165359856
4-octyl-3H-1,2,4-triazole-5-thione
CID 139603426
1-Dodecyl-1-methylthiourea
CID 163566437

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione (CID 118123840) is 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione is CCCCCCCC1N=NC(=S)N1C.
What is the InChIKey of 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione?
The InChIKey is RJNZDEVKOMDREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-3-4-5-6-7-8-9-11-12-10(14)13(9)2/h9H,3-8H2,1-2H3.
What are the key properties of 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione?
3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione has a molecular weight of 213.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 118123840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).