2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide

C14H19N5O2S — CID 4069962

IUPAC2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)C(C)n2c(N)nnc2SC)cc1
InChIInChI=1S/C14H19N5O2S/c1-4-21-11-7-5-10(6-8-11)16-12(20)9(2)19-13(15)17-18-14(19)22-3/h5-9H,4H2,1-3H3,(H2,15,17)(H,16,20)
InChIKeyLHXYECMSHVHUCY-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.18
Rot. Bonds6

About 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide

2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide (PubChem CID 4069962) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide
PubChem CID4069962
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)C(C)n2c(N)nnc2SC)cc1
InChIInChI=1S/C14H19N5O2S/c1-4-21-11-7-5-10(6-8-11)16-12(20)9(2)19-13(15)17-18-14(19)22-3/h5-9H,4H2,1-3H3,(H2,15,17)(H,16,20)
InChIKeyLHXYECMSHVHUCY-UHFFFAOYSA-N
XLogP2.18
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide
CID 27244905
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide
CID 27245658
ethyl 4-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306494
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 98304505
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 21000012
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935528
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide
CID 46305355
ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306002
2-amino-N-(4-ethoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119261958
(2S)-N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977759

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide (CID 4069962) is 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)C(C)n2c(N)nnc2SC)cc1.
What is the InChIKey of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide?
The InChIKey is LHXYECMSHVHUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-4-21-11-7-5-10(6-8-11)16-12(20)9(2)19-13(15)17-18-14(19)22-3/h5-9H,4H2,1-3H3,(H2,15,17)(H,16,20).
What are the key properties of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide?
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide has a molecular weight of 321.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 4069962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).