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

C13H18N4OS — CID 62883423

IUPAC4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(C(C)NC)cc2)n[nH]c1=O
InChIInChI=1S/C13H18N4OS/c1-4-17-12(18)15-16-13(17)19-11-7-5-10(6-8-11)9(2)14-3/h5-9,14H,4H2,1-3H3,(H,15,18)
InChIKeyFTMAAHHMZBCOLH-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.02
Rot. Bonds5

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

4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 62883423) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID62883423
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(C(C)NC)cc2)n[nH]c1=O
InChIInChI=1S/C13H18N4OS/c1-4-17-12(18)15-16-13(17)19-11-7-5-10(6-8-11)9(2)14-3/h5-9,14H,4H2,1-3H3,(H,15,18)
InChIKeyFTMAAHHMZBCOLH-UHFFFAOYSA-N
XLogP2.02
TPSA62.71 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 ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 55239148
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 76975652
3-[[6-[(1R)-1-aminoethyl]-3-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 83123663
3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62910538
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 112786097
4-ethyl-3-[[6-[1-(ethylamino)propyl]-3-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 115940323
4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883946
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425
3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 78951373
2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113324164
3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 114066455
3-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64631960

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 62883423) is 4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(C(C)NC)cc2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is FTMAAHHMZBCOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-4-17-12(18)15-16-13(17)19-11-7-5-10(6-8-11)9(2)14-3/h5-9,14H,4H2,1-3H3,(H,15,18).
What are the key properties of 4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 278.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).