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

C13H18N4OS — CID 62056619

IUPAC3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(C)c2cccc(N)c2)n[nH]c1=O
InChIInChI=1S/C13H18N4OS/c1-3-7-17-12(18)15-16-13(17)19-9(2)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7,14H2,1-2H3,(H,15,18)
InChIKeySCMGWYVTNGHEMA-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.42
Rot. Bonds5

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

3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62056619) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62056619
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(C)c2cccc(N)c2)n[nH]c1=O
InChIInChI=1S/C13H18N4OS/c1-3-7-17-12(18)15-16-13(17)19-9(2)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7,14H2,1-2H3,(H,15,18)
InChIKeySCMGWYVTNGHEMA-UHFFFAOYSA-N
XLogP2.42
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 62056619) is 3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC(C)c2cccc(N)c2)n[nH]c1=O.
What is the InChIKey of 3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is SCMGWYVTNGHEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-7-17-12(18)15-16-13(17)19-9(2)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 278.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-aminophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62056619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).