4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one

C12H23N3OS — CID 105344662

IUPAC4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one
SMILESCn1cnn(CCCCCCCCCS)c1=O
InChIInChI=1S/C12H23N3OS/c1-14-11-13-15(12(14)16)9-7-5-3-2-4-6-8-10-17/h11,17H,2-10H2,1H3
InChIKeyJLGVKZNQAWRPOT-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.24
Rot. Bonds9

About 4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one

4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one (PubChem CID 105344662) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one
PubChem CID105344662
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one
SMILESCn1cnn(CCCCCCCCCS)c1=O
InChIInChI=1S/C12H23N3OS/c1-14-11-13-15(12(14)16)9-7-5-3-2-4-6-8-10-17/h11,17H,2-10H2,1H3
InChIKeyJLGVKZNQAWRPOT-UHFFFAOYSA-N
XLogP2.24
TPSA39.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one (CID 105344662) is 4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one is Cn1cnn(CCCCCCCCCS)c1=O.
What is the InChIKey of 4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one?
The InChIKey is JLGVKZNQAWRPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-14-11-13-15(12(14)16)9-7-5-3-2-4-6-8-10-17/h11,17H,2-10H2,1H3.
What are the key properties of 4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one?
4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one has a molecular weight of 257.40 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 105344662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).