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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Related Compounds

4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 17482311
3-[3-(4-chlorophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8950806
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 40689167
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzoate
CID 55844407
3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62883033
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 56529312
3-ethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35200708
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 32508355
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103

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).