2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide

C14H16F3N5O2S — CID 51234406

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C14H16F3N5O2S/c1-3-24-10-7-5-4-6-9(10)19-11(23)8(2)25-13-21-20-12(22(13)18)14(15,16)17/h4-8H,3,18H2,1-2H3,(H,19,23)
InChIKeyZHVNZMVYICXCBL-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.53
Rot. Bonds6

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide (PubChem CID 51234406) has the molecular formula C14H16F3N5O2S and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
PubChem CID51234406
Molecular FormulaC14H16F3N5O2S
Molecular Weight375.38 g/mol
Exact Mass375.10
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C14H16F3N5O2S/c1-3-24-10-7-5-4-6-9(10)19-11(23)8(2)25-13-21-20-12(22(13)18)14(15,16)17/h4-8H,3,18H2,1-2H3,(H,19,23)
InChIKeyZHVNZMVYICXCBL-UHFFFAOYSA-N
XLogP2.53
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(2-ethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937546
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9273307
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 46621001
(2S)-N-(4-acetamidophenyl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7845326
N-(2-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46629614
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7801161
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 26930214
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 1286227
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7743440
(2R)-N-(2-ethoxyphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464651
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 112773571
N-(2-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46674723

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide (CID 51234406) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)C(C)Sc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide?
The InChIKey is ZHVNZMVYICXCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2S/c1-3-24-10-7-5-4-6-9(10)19-11(23)8(2)25-13-21-20-12(22(13)18)14(15,16)17/h4-8H,3,18H2,1-2H3,(H,19,23).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide has a molecular weight of 375.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 51234406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).