ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate

C16H21N3O4 — CID 169399819

IUPACethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1OCC
InChIInChI=1S/C16H21N3O4/c1-4-9-23-12-8-7-11(10-13(12)21-5-2)14-15(18-19-17-14)16(20)22-6-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,18,19)
InChIKeySHPQXTNDHCZWMA-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.84
Rot. Bonds8

About ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399819) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169399819
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1OCC
InChIInChI=1S/C16H21N3O4/c1-4-9-23-12-8-7-11(10-13(12)21-5-2)14-15(18-19-17-14)16(20)22-6-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,18,19)
InChIKeySHPQXTNDHCZWMA-UHFFFAOYSA-N
XLogP2.84
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169400777
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2H-triazole-4-carboxylate
CID 169400742
ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
CID 169399485
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403821
5-(3-methyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402490
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
ethyl 5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400673

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate (CID 169399819) is ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate is CCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1OCC.
What is the InChIKey of ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is SHPQXTNDHCZWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-4-9-23-12-8-7-11(10-13(12)21-5-2)14-15(18-19-17-14)16(20)22-6-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).