3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C13H18N4O2S — CID 64632965

IUPAC3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCOc1ccc(C(N)CSc2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C13H18N4O2S/c1-3-19-10-6-4-9(5-7-10)11(14)8-20-13-16-15-12(18)17(13)2/h4-7,11H,3,8,14H2,1-2H3,(H,15,18)
InChIKeyRRGROEHZNNWUAK-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.30
Rot. Bonds6

About 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 64632965) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID64632965
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCOc1ccc(C(N)CSc2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C13H18N4O2S/c1-3-19-10-6-4-9(5-7-10)11(14)8-20-13-16-15-12(18)17(13)2/h4-7,11H,3,8,14H2,1-2H3,(H,15,18)
InChIKeyRRGROEHZNNWUAK-UHFFFAOYSA-N
XLogP1.30
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64633951
1-(4-ethoxyphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64625808
3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 8602958
1-(4-ethoxyphenyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 64626203
3-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632342
4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 47106415
1-[2-amino-2-(4-ethoxyphenyl)ethyl]pyrimidin-2-one
CID 16787547
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898248
3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 107524976
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892017
3-[2-amino-2-(4-ethoxyphenyl)ethyl]-1-methylimidazolidine-2,4-dione
CID 43212257
1-(4-ethoxyphenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106927594

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 64632965) is 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CCOc1ccc(C(N)CSc2n[nH]c(=O)n2C)cc1.
What is the InChIKey of 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RRGROEHZNNWUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-19-10-6-4-9(5-7-10)11(14)8-20-13-16-15-12(18)17(13)2/h4-7,11H,3,8,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 294.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64632965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).