ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate

C15H20N4O3 — CID 53264437

IUPACethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CCNc2cccc(OC)c2)n[nH]1
InChIInChI=1S/C15H20N4O3/c1-3-22-15(20)10-14-17-13(18-19-14)7-8-16-11-5-4-6-12(9-11)21-2/h4-6,9,16H,3,7-8,10H2,1-2H3,(H,17,18,19)
InChIKeyDACKLINMWZMAMN-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.57
Rot. Bonds8

About ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate

ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 53264437) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
PubChem CID53264437
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Nameethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CCNc2cccc(OC)c2)n[nH]1
InChIInChI=1S/C15H20N4O3/c1-3-22-15(20)10-14-17-13(18-19-14)7-8-16-11-5-4-6-12(9-11)21-2/h4-6,9,16H,3,7-8,10H2,1-2H3,(H,17,18,19)
InChIKeyDACKLINMWZMAMN-UHFFFAOYSA-N
XLogP1.57
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 53264362
3-(3-methoxyanilino)propanamide
CID 43131962
2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62950738
ethyl 3-[2-[(3-methoxyphenyl)carbamoyl]hydrazinyl]-3-oxopropanoate
CID 90370606
3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
CID 53264387
N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline
CID 97287085
ethyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 80546156
ethyl 3-[6-fluoro-2-(3-methoxyphenyl)quinolin-4-yl]propanoate
CID 170330860
ethyl 4-[2-(3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003882
N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxyanilino)propanamide
CID 109025014
ethyl 3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]propanoate
CID 103486018
ethyl 3-[[2-(3-methoxyphenoxy)acetyl]amino]propanoate
CID 47437768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate (CID 53264437) is ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(CCNc2cccc(OC)c2)n[nH]1.
What is the InChIKey of ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is DACKLINMWZMAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-3-22-15(20)10-14-17-13(18-19-14)7-8-16-11-5-4-6-12(9-11)21-2/h4-6,9,16H,3,7-8,10H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 304.35 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 53264437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).