ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate

C14H15F2N3O4 — CID 91252854

IUPACethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Cc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C14H15F2N3O4/c1-3-22-13(20)12-9(17-19-18-12)6-8-4-5-10(21-2)11(7-8)23-14(15)16/h4-5,7,14H,3,6H2,1-2H3,(H,17,18,19)
InChIKeyJKPNRWGCXNSBOG-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.18
Rot. Bonds7

About ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate

ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate (PubChem CID 91252854) has the molecular formula C14H15F2N3O4 and a molecular weight of 327.29 g/mol. Its IUPAC name is ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate
PubChem CID91252854
Molecular FormulaC14H15F2N3O4
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Nameethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Cc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C14H15F2N3O4/c1-3-22-13(20)12-9(17-19-18-12)6-8-4-5-10(21-2)11(7-8)23-14(15)16/h4-5,7,14H,3,6H2,1-2H3,(H,17,18,19)
InChIKeyJKPNRWGCXNSBOG-UHFFFAOYSA-N
XLogP2.18
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate
CID 91034646
ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate
CID 43148359
ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate
CID 60788246
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpropanamide
CID 61212743
1,2-bis(difluoromethoxy)-4-ethylbenzene
CID 70298002
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288266
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047
2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid
CID 169401589
3-(difluoromethoxy)-4-methoxybenzamide
CID 47245743
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate (CID 91252854) is ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1Cc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate?
The InChIKey is JKPNRWGCXNSBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O4/c1-3-22-13(20)12-9(17-19-18-12)6-8-4-5-10(21-2)11(7-8)23-14(15)16/h4-5,7,14H,3,6H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate?
ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate has a molecular weight of 327.29 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 91252854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).