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

C12H23N3S — CID 58836281

IUPAC3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCn1c(C)n[nH]c1=S
InChIInChI=1S/C12H23N3S/c1-3-4-5-6-7-8-9-10-15-11(2)13-14-12(15)16/h3-10H2,1-2H3,(H,14,16)
InChIKeyNYGITNOACICNBB-UHFFFAOYSA-N
MW241.40 g/mol
LogP4.00
Rot. Bonds8

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

3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione (PubChem CID 58836281) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione
PubChem CID58836281
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCn1c(C)n[nH]c1=S
InChIInChI=1S/C12H23N3S/c1-3-4-5-6-7-8-9-10-15-11(2)13-14-12(15)16/h3-10H2,1-2H3,(H,14,16)
InChIKeyNYGITNOACICNBB-UHFFFAOYSA-N
XLogP4.00
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 54.00
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-nonyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione (CID 58836281) is 3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCn1c(C)n[nH]c1=S.
What is the InChIKey of 3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NYGITNOACICNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-3-4-5-6-7-8-9-10-15-11(2)13-14-12(15)16/h3-10H2,1-2H3,(H,14,16).
What are the key properties of 3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione?
3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione has a molecular weight of 241.40 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nonyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 58836281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).