3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C11H22N4OS — CID 62882908

IUPAC3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCNC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C11H22N4OS/c1-5-7-15-9(16)13-14-10(15)17-8-6-12-11(2,3)4/h12H,5-8H2,1-4H3,(H,13,16)
InChIKeyALEMNYSLJKDUKT-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.46
Rot. Bonds6

About 3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62882908) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62882908
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCNC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C11H22N4OS/c1-5-7-15-9(16)13-14-10(15)17-8-6-12-11(2,3)4/h12H,5-8H2,1-4H3,(H,13,16)
InChIKeyALEMNYSLJKDUKT-UHFFFAOYSA-N
XLogP1.46
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
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 3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 62882908) is 3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCCNC(C)(C)C)n[nH]c1=O.
What is the InChIKey of 3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ALEMNYSLJKDUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-5-7-15-9(16)13-14-10(15)17-8-6-12-11(2,3)4/h12H,5-8H2,1-4H3,(H,13,16).
What are the key properties of 3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 258.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).