ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate

C19H25N3O3 — CID 169399577

IUPACethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(COCC2CCCCC2)cc1
InChIInChI=1S/C19H25N3O3/c1-2-25-19(23)18-17(20-22-21-18)16-10-8-15(9-11-16)13-24-12-14-6-4-3-5-7-14/h8-11,14H,2-7,12-13H2,1H3,(H,20,21,22)
InChIKeyCBVTYECUYPKRLT-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.75
Rot. Bonds7

About ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399577) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169399577
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nameethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(COCC2CCCCC2)cc1
InChIInChI=1S/C19H25N3O3/c1-2-25-19(23)18-17(20-22-21-18)16-10-8-15(9-11-16)13-24-12-14-6-4-3-5-7-14/h8-11,14H,2-7,12-13H2,1H3,(H,20,21,22)
InChIKeyCBVTYECUYPKRLT-UHFFFAOYSA-N
XLogP3.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671
3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
CID 169400571
ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400764
ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
CID 169401570
ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate
CID 169401626
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2H-triazole-4-carboxylate
CID 169400742
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate (CID 169399577) is ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(COCC2CCCCC2)cc1.
What is the InChIKey of ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is CBVTYECUYPKRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-25-19(23)18-17(20-22-21-18)16-10-8-15(9-11-16)13-24-12-14-6-4-3-5-7-14/h8-11,14H,2-7,12-13H2,1H3,(H,20,21,22).
What are the key properties of ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).