ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate

C12H19F2N3O3 — CID 103036556

IUPACethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(C)(C)OC)c1C(F)F
InChIInChI=1S/C12H19F2N3O3/c1-5-20-11(18)8-9(10(13)14)17(16-15-8)7-6-12(2,3)19-4/h10H,5-7H2,1-4H3
InChIKeyXHPRZAOPRJGDFX-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.21
Rot. Bonds7

About ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate (PubChem CID 103036556) has the molecular formula C12H19F2N3O3 and a molecular weight of 291.30 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate
PubChem CID103036556
Molecular FormulaC12H19F2N3O3
Molecular Weight291.30 g/mol
Exact Mass291.14
IUPAC Nameethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(C)(C)OC)c1C(F)F
InChIInChI=1S/C12H19F2N3O3/c1-5-20-11(18)8-9(10(13)14)17(16-15-8)7-6-12(2,3)19-4/h10H,5-7H2,1-4H3
InChIKeyXHPRZAOPRJGDFX-UHFFFAOYSA-N
XLogP2.21
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate (CID 103036556) is ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCC(C)(C)OC)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate?
The InChIKey is XHPRZAOPRJGDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O3/c1-5-20-11(18)8-9(10(13)14)17(16-15-8)7-6-12(2,3)19-4/h10H,5-7H2,1-4H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate is sourced from PubChem (CID 103036556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).