3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C9H18N4OS — CID 64633758

IUPAC3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNC(C)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C9H18N4OS/c1-4-10-7(2)5-6-15-9-12-11-8(14)13(9)3/h7,10H,4-6H2,1-3H3,(H,11,14)
InChIKeyLYMWGHOAXSXWEP-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.59
Rot. Bonds6

About 3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 64633758) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID64633758
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNC(C)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C9H18N4OS/c1-4-10-7(2)5-6-15-9-12-11-8(14)13(9)3/h7,10H,4-6H2,1-3H3,(H,11,14)
InChIKeyLYMWGHOAXSXWEP-UHFFFAOYSA-N
XLogP0.59
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 ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 64633758) is 3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is CCNC(C)CCSc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is LYMWGHOAXSXWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-4-10-7(2)5-6-15-9-12-11-8(14)13(9)3/h7,10H,4-6H2,1-3H3,(H,11,14).
What are the key properties of 3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 230.34 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64633758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).