3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C9H18N4OS — CID 62883270

IUPAC3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNCCSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C9H18N4OS/c1-4-10-5-6-15-9-12-11-8(14)13(9)7(2)3/h7,10H,4-6H2,1-3H3,(H,11,14)
InChIKeyFVGVFBLHGFAJLU-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.85
Rot. Bonds6

About 3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62883270) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62883270
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNCCSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C9H18N4OS/c1-4-10-5-6-15-9-12-11-8(14)13(9)7(2)3/h7,10H,4-6H2,1-3H3,(H,11,14)
InChIKeyFVGVFBLHGFAJLU-UHFFFAOYSA-N
XLogP0.85
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.85
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-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62883270) is 3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCNCCSc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is FVGVFBLHGFAJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-4-10-5-6-15-9-12-11-8(14)13(9)7(2)3/h7,10H,4-6H2,1-3H3,(H,11,14).
What are the key properties of 3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 230.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).