ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate

C18H24N4O3 — CID 169400888

IUPACethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCC)c(CN2CCCC2)c1
InChIInChI=1S/C18H24N4O3/c1-3-24-15-8-7-13(11-14(15)12-22-9-5-6-10-22)16-17(20-21-19-16)18(23)25-4-2/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,20,21)
InChIKeyCMDLRQTXLJDINV-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.64
Rot. Bonds7

About ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400888) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169400888
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nameethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCC)c(CN2CCCC2)c1
InChIInChI=1S/C18H24N4O3/c1-3-24-15-8-7-13(11-14(15)12-22-9-5-6-10-22)16-17(20-21-19-16)18(23)25-4-2/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,20,21)
InChIKeyCMDLRQTXLJDINV-UHFFFAOYSA-N
XLogP2.64
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400673
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169400777
ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400692
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399651
ethyl 5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2H-triazole-4-carboxylate
CID 169400742
ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399978
ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169401902

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate (CID 169400888) is ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OCC)c(CN2CCCC2)c1.
What is the InChIKey of ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is CMDLRQTXLJDINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-24-15-8-7-13(11-14(15)12-22-9-5-6-10-22)16-17(20-21-19-16)18(23)25-4-2/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).