ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate

C19H19N3O3 — CID 169400384

IUPACethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCc2cccc(C)c2)cc1
InChIInChI=1S/C19H19N3O3/c1-3-24-19(23)18-17(20-22-21-18)15-7-9-16(10-8-15)25-12-14-6-4-5-13(2)11-14/h4-11H,3,12H2,1-2H3,(H,20,21,22)
InChIKeyVPWZIUSTXWKQRV-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.54
Rot. Bonds6

About ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400384) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
PubChem CID169400384
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Nameethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCc2cccc(C)c2)cc1
InChIInChI=1S/C19H19N3O3/c1-3-24-19(23)18-17(20-22-21-18)15-7-9-16(10-8-15)25-12-14-6-4-5-13(2)11-14/h4-11H,3,12H2,1-2H3,(H,20,21,22)
InChIKeyVPWZIUSTXWKQRV-UHFFFAOYSA-N
XLogP3.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399374
ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169399687
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
CID 169400227
ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399842
ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400748
ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401641
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (CID 169400384) is ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OCc2cccc(C)c2)cc1.
What is the InChIKey of ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is VPWZIUSTXWKQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-3-24-19(23)18-17(20-22-21-18)15-7-9-16(10-8-15)25-12-14-6-4-5-13(2)11-14/h4-11H,3,12H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).