3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole

C9H17N3S — CID 22974738

IUPAC3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole
SMILESCCCCCCSc1n[nH]c(C)n1
InChIInChI=1S/C9H17N3S/c1-3-4-5-6-7-13-9-10-8(2)11-12-9/h3-7H2,1-2H3,(H,10,11,12)
InChIKeyITMCNAQTXLJMMX-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.79
Rot. Bonds6

About 3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole

3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole (PubChem CID 22974738) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole
PubChem CID22974738
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole
SMILESCCCCCCSc1n[nH]c(C)n1
InChIInChI=1S/C9H17N3S/c1-3-4-5-6-7-13-9-10-8(2)11-12-9/h3-7H2,1-2H3,(H,10,11,12)
InChIKeyITMCNAQTXLJMMX-UHFFFAOYSA-N
XLogP2.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole (CID 22974738) is 3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole is CCCCCCSc1n[nH]c(C)n1.
What is the InChIKey of 3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole?
The InChIKey is ITMCNAQTXLJMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-3-4-5-6-7-13-9-10-8(2)11-12-9/h3-7H2,1-2H3,(H,10,11,12).
What are the key properties of 3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole?
3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole has a molecular weight of 199.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 22974738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).