(2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate

C21H23N3O3 — CID 27375000

IUPAC(2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCCOc1ccccc1-n1nnc(C(=O)OCc2cc(C)ccc2C)c1C
InChIInChI=1S/C21H23N3O3/c1-5-26-19-9-7-6-8-18(19)24-16(4)20(22-23-24)21(25)27-13-17-12-14(2)10-11-15(17)3/h6-12H,5,13H2,1-4H3
InChIKeyZWIXTVLNJCTBIE-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.95
Rot. Bonds6

About (2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate

(2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27375000) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID27375000
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCCOc1ccccc1-n1nnc(C(=O)OCc2cc(C)ccc2C)c1C
InChIInChI=1S/C21H23N3O3/c1-5-26-19-9-7-6-8-18(19)24-16(4)20(22-23-24)21(25)27-13-17-12-14(2)10-11-15(17)3/h6-12H,5,13H2,1-4H3
InChIKeyZWIXTVLNJCTBIE-UHFFFAOYSA-N
XLogP3.95
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 16649224
N-(2-ethyl-6-methylphenyl)-1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 16649239
N-(2-ethoxy-6-methylphenyl)-1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 127046482
N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 169247941
N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248240
N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide
CID 169248281
US10550091, No. LC-41
CID 130471964
(3-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 27374996
(2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 27374997
4-fluorobenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585437
2-fluorobenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585440
3-(trifluoromethyl)benzyl 1-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585887

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate (CID 27375000) is (2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate is CCOc1ccccc1-n1nnc(C(=O)OCc2cc(C)ccc2C)c1C.
What is the InChIKey of (2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is ZWIXTVLNJCTBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-5-26-19-9-7-6-8-18(19)24-16(4)20(22-23-24)21(25)27-13-17-12-14(2)10-11-15(17)3/h6-12H,5,13H2,1-4H3.
What are the key properties of (2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
(2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27375000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).