4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one

C15H21N3O2S — CID 36823507

IUPAC4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCCOc2cccc(C)c2)n[nH]c1=O
InChIInChI=1S/C15H21N3O2S/c1-3-4-8-18-14(19)16-17-15(18)21-10-9-20-13-7-5-6-12(2)11-13/h5-7,11H,3-4,8-10H2,1-2H3,(H,16,19)
InChIKeyKNTPZTZTYBVKCZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.85
Rot. Bonds8

About 4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one

4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 36823507) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID36823507
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCCOc2cccc(C)c2)n[nH]c1=O
InChIInChI=1S/C15H21N3O2S/c1-3-4-8-18-14(19)16-17-15(18)21-10-9-20-13-7-5-6-12(2)11-13/h5-7,11H,3-4,8-10H2,1-2H3,(H,16,19)
InChIKeyKNTPZTZTYBVKCZ-UHFFFAOYSA-N
XLogP2.85
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one (CID 36823507) is 4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one is CCCCn1c(SCCOc2cccc(C)c2)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KNTPZTZTYBVKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-4-8-18-14(19)16-17-15(18)21-10-9-20-13-7-5-6-12(2)11-13/h5-7,11H,3-4,8-10H2,1-2H3,(H,16,19).
What are the key properties of 4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 307.42 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 36823507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).