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

C10H19N3S — CID 115326337

IUPAC3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCCCC(C)C
InChIInChI=1S/C10H19N3S/c1-8(2)6-4-5-7-13-9(3)11-12-10(13)14/h8H,4-7H2,1-3H3,(H,12,14)
InChIKeyRYMUKDUBTMMICW-UHFFFAOYSA-N
MW213.35 g/mol
LogP3.08
Rot. Bonds5

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

3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115326337) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
PubChem CID115326337
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCCCC(C)C
InChIInChI=1S/C10H19N3S/c1-8(2)6-4-5-7-13-9(3)11-12-10(13)14/h8H,4-7H2,1-3H3,(H,12,14)
InChIKeyRYMUKDUBTMMICW-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione (CID 115326337) is 3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1CCCCC(C)C.
What is the InChIKey of 3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RYMUKDUBTMMICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-8(2)6-4-5-7-13-9(3)11-12-10(13)14/h8H,4-7H2,1-3H3,(H,12,14).
What are the key properties of 3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione?
3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 213.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115326337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).