ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate

C15H18ClN3O4 — CID 169401001

IUPACethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C15H18ClN3O4/c1-5-22-15(20)13-12(17-19-18-13)9-6-10(16)14(23-8(2)3)11(7-9)21-4/h6-8H,5H2,1-4H3,(H,17,18,19)
InChIKeyKAXZWRJXSTVNES-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.10
Rot. Bonds6

About ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401001) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169401001
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Nameethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C15H18ClN3O4/c1-5-22-15(20)13-12(17-19-18-13)9-6-10(16)14(23-8(2)3)11(7-9)21-4/h6-8H,5H2,1-4H3,(H,17,18,19)
InChIKeyKAXZWRJXSTVNES-UHFFFAOYSA-N
XLogP3.10
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169400319
ethyl 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
CID 169404144
ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169401146
ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401143
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169401067
2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 169403495
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399978
ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169400485

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate (CID 169401001) is ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Cl)c(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is KAXZWRJXSTVNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c1-5-22-15(20)13-12(17-19-18-13)9-6-10(16)14(23-8(2)3)11(7-9)21-4/h6-8H,5H2,1-4H3,(H,17,18,19).
What are the key properties of ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 339.78 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).