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

C13H18N4OS — CID 103959569

IUPAC3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](N)c1ccccc1Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C13H18N4OS/c1-3-10(14)9-7-5-6-8-11(9)19-13-16-15-12(18)17(13)4-2/h5-8,10H,3-4,14H2,1-2H3,(H,15,18)/t10-/m1/s1
InChIKeyNNLDDNOZXZWQSE-SNVBAGLBSA-N
MW278.38 g/mol
LogP2.15
Rot. Bonds5

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

3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 103959569) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID103959569
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](N)c1ccccc1Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C13H18N4OS/c1-3-10(14)9-7-5-6-8-11(9)19-13-16-15-12(18)17(13)4-2/h5-8,10H,3-4,14H2,1-2H3,(H,15,18)/t10-/m1/s1
InChIKeyNNLDDNOZXZWQSE-SNVBAGLBSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883946
3-[2-amino-1-(2-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884773
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63734138
4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63807391
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 104717562
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883025
3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884595
3-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64631960
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425
4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 78951593
1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 104603281
(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 113358898

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 103959569) is 3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CC[C@@H](N)c1ccccc1Sc1n[nH]c(=O)n1CC.
What is the InChIKey of 3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is NNLDDNOZXZWQSE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-10(14)9-7-5-6-8-11(9)19-13-16-15-12(18)17(13)4-2/h5-8,10H,3-4,14H2,1-2H3,(H,15,18)/t10-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 278.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 103959569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).