ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate

C16H21N3O3 — CID 169400485

IUPACethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(C(C)C)c(OC)cc1C
InChIInChI=1S/C16H21N3O3/c1-6-22-16(20)15-14(17-19-18-15)12-8-11(9(2)3)13(21-5)7-10(12)4/h7-9H,6H2,1-5H3,(H,17,18,19)
InChIKeyYILSCNKVXHUHBI-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.09
Rot. Bonds5

About ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400485) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate
PubChem CID169400485
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nameethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(C(C)C)c(OC)cc1C
InChIInChI=1S/C16H21N3O3/c1-6-22-16(20)15-14(17-19-18-15)12-8-11(9(2)3)13(21-5)7-10(12)4/h7-9H,6H2,1-5H3,(H,17,18,19)
InChIKeyYILSCNKVXHUHBI-UHFFFAOYSA-N
XLogP3.09
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169401001
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537
ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400127
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169401166

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate (CID 169400485) is ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(C(C)C)c(OC)cc1C.
What is the InChIKey of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is YILSCNKVXHUHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-6-22-16(20)15-14(17-19-18-15)12-8-11(9(2)3)13(21-5)7-10(12)4/h7-9H,6H2,1-5H3,(H,17,18,19).
What are the key properties of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).