3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C11H20N4OS — CID 64634336

IUPAC3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCNC(CSc1n[nH]c(=O)n1CC)C1CC1
InChIInChI=1S/C11H20N4OS/c1-3-12-9(8-5-6-8)7-17-11-14-13-10(16)15(11)4-2/h8-9,12H,3-7H2,1-2H3,(H,13,16)
InChIKeyFPEFIPPNQNIOHF-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.07
Rot. Bonds7

About 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 64634336) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID64634336
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCNC(CSc1n[nH]c(=O)n1CC)C1CC1
InChIInChI=1S/C11H20N4OS/c1-3-12-9(8-5-6-8)7-17-11-14-13-10(16)15(11)4-2/h8-9,12H,3-7H2,1-2H3,(H,13,16)
InChIKeyFPEFIPPNQNIOHF-UHFFFAOYSA-N
XLogP1.07
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104755592
3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 104755579
methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129335
ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882926
3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 55249365
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62882396
4-cyclopropyl-3-[2-(ethylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64631971
2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 63033299
4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62884311
4-ethyl-3-[3-(ethylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64722473
4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60704514

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 64634336) is 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCNC(CSc1n[nH]c(=O)n1CC)C1CC1.
What is the InChIKey of 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is FPEFIPPNQNIOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-3-12-9(8-5-6-8)7-17-11-14-13-10(16)15(11)4-2/h8-9,12H,3-7H2,1-2H3,(H,13,16).
What are the key properties of 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 256.37 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64634336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).