ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate

C19H17Cl2N3O4 — CID 169401123

IUPACethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OC)c(OCc2ccccc2Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N3O4/c1-3-27-19(25)18-17(22-24-23-18)12-8-15(26-2)16(9-14(12)21)28-10-11-6-4-5-7-13(11)20/h4-9H,3,10H2,1-2H3,(H,22,23,24)
InChIKeyIJQDRQVYGWBWQO-UHFFFAOYSA-N
MW422.27 g/mol
LogP4.54
Rot. Bonds7

About ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169401123) has the molecular formula C19H17Cl2N3O4 and a molecular weight of 422.27 g/mol. Its IUPAC name is ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169401123
Molecular FormulaC19H17Cl2N3O4
Molecular Weight422.27 g/mol
Exact Mass421.06
IUPAC Nameethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OC)c(OCc2ccccc2Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N3O4/c1-3-27-19(25)18-17(22-24-23-18)12-8-15(26-2)16(9-14(12)21)28-10-11-6-4-5-7-13(11)20/h4-9H,3,10H2,1-2H3,(H,22,23,24)
InChIKeyIJQDRQVYGWBWQO-UHFFFAOYSA-N
XLogP4.54
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169401166
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399978
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844
ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400350
ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399837
5-[2-[(2-chlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169402786
ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400714
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate (CID 169401123) is ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(OC)c(OCc2ccccc2Cl)cc1Cl.
What is the InChIKey of ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is IJQDRQVYGWBWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4/c1-3-27-19(25)18-17(22-24-23-18)12-8-15(26-2)16(9-14(12)21)28-10-11-6-4-5-7-13(11)20/h4-9H,3,10H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 422.27 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).