ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate

C17H23N3O2 — CID 849739

IUPACethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(C)c(C)c(C)c(C)c2C)nn1
InChIInChI=1S/C17H23N3O2/c1-7-22-17(21)16-9-20(19-18-16)8-15-13(5)11(3)10(2)12(4)14(15)6/h9H,7-8H2,1-6H3
InChIKeyBCIXSYIHPDUKMN-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.05
Rot. Bonds4

About ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate

ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate (PubChem CID 849739) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate
PubChem CID849739
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nameethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(C)c(C)c(C)c(C)c2C)nn1
InChIInChI=1S/C17H23N3O2/c1-7-22-17(21)16-9-20(19-18-16)8-15-13(5)11(3)10(2)12(4)14(15)6/h9H,7-8H2,1-6H3
InChIKeyBCIXSYIHPDUKMN-UHFFFAOYSA-N
XLogP3.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 849722
methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 12651401
ethyl 1-(3-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849725
[3-[(4-Ethoxycarbonyltriazol-1-yl)methyl]phenyl]boronic acid
CID 168278418
ethyl 1-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849724
CGP-47292 methyl ester
CID 22716778
Ethyl 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 67468395
methyl 1-[(2,4,6-trimethylphenyl)methyl]-1H-1,2,3-triazole-4-carboxylate
CID 849727
methyl 1-(3-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 1234910
methyl 1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849726
Ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate
CID 3238495
Ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate
CID 139174134

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate (CID 849739) is ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2c(C)c(C)c(C)c(C)c2C)nn1.
What is the InChIKey of ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate?
The InChIKey is BCIXSYIHPDUKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-7-22-17(21)16-9-20(19-18-16)8-15-13(5)11(3)10(2)12(4)14(15)6/h9H,7-8H2,1-6H3.
What are the key properties of ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate?
ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 849739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).