3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione

C10H19N3S — CID 18780428

IUPAC3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCC(CC)c1n[nH]c(=S)n1C
InChIInChI=1S/C10H19N3S/c1-4-6-7-8(5-2)9-11-12-10(14)13(9)3/h8H,4-7H2,1-3H3,(H,12,14)
InChIKeyROVJLFHDKLASIF-UHFFFAOYSA-N
MW213.35 g/mol
LogP3.16
Rot. Bonds5

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

3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 18780428) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID18780428
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCC(CC)c1n[nH]c(=S)n1C
InChIInChI=1S/C10H19N3S/c1-4-6-7-8(5-2)9-11-12-10(14)13(9)3/h8H,4-7H2,1-3H3,(H,12,14)
InChIKeyROVJLFHDKLASIF-UHFFFAOYSA-N
XLogP3.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione (CID 18780428) is 3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione is CCCCC(CC)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ROVJLFHDKLASIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-4-6-7-8(5-2)9-11-12-10(14)13(9)3/h8H,4-7H2,1-3H3,(H,12,14).
What are the key properties of 3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione?
3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 213.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-3-yl-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18780428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).