ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate

C16H16N4O3S — CID 134541187

IUPACethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate
SMILESCCOC(=O)c1ccc(OC)c(-n2c(N)nnc2-c2cccs2)c1
InChIInChI=1S/C16H16N4O3S/c1-3-23-15(21)10-6-7-12(22-2)11(9-10)20-14(18-19-16(20)17)13-5-4-8-24-13/h4-9H,3H2,1-2H3,(H2,17,19)
InChIKeyYMNSYGDTKASDMA-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.76
Rot. Bonds5

About ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate

ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate (PubChem CID 134541187) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate
PubChem CID134541187
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Nameethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate
SMILESCCOC(=O)c1ccc(OC)c(-n2c(N)nnc2-c2cccs2)c1
InChIInChI=1S/C16H16N4O3S/c1-3-23-15(21)10-6-7-12(22-2)11(9-10)20-14(18-19-16(20)17)13-5-4-8-24-13/h4-9H,3H2,1-2H3,(H2,17,19)
InChIKeyYMNSYGDTKASDMA-UHFFFAOYSA-N
XLogP2.76
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate
CID 56737237
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536789
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065
ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076061
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 16524971
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 16516076
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
(2S)-N-carbamoyl-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7857544
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate
CID 139983317

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate?
The IUPAC name of ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate (CID 134541187) is ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate.
What is the SMILES notation for ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate?
The canonical SMILES for ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate is CCOC(=O)c1ccc(OC)c(-n2c(N)nnc2-c2cccs2)c1.
What is the InChIKey of ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate?
The InChIKey is YMNSYGDTKASDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-3-23-15(21)10-6-7-12(22-2)11(9-10)20-14(18-19-16(20)17)13-5-4-8-24-13/h4-9H,3H2,1-2H3,(H2,17,19).
What are the key properties of ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate?
ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate has a molecular weight of 344.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate is sourced from PubChem (CID 134541187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).