ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate

C17H19F2N5O3 — CID 146091269

IUPACethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)NC3CC(F)(F)C3)c2)n[nH]1
InChIInChI=1S/C17H19F2N5O3/c1-2-27-15(25)14-22-13(23-24-14)11-5-3-4-10(6-11)9-20-16(26)21-12-7-17(18,19)8-12/h3-6,12H,2,7-9H2,1H3,(H2,20,21,26)(H,22,23,24)
InChIKeyJUBPXUHZOSNODJ-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.25
Rot. Bonds6

About ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate

ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 146091269) has the molecular formula C17H19F2N5O3 and a molecular weight of 379.37 g/mol. Its IUPAC name is ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
PubChem CID146091269
Molecular FormulaC17H19F2N5O3
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Nameethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)NC3CC(F)(F)C3)c2)n[nH]1
InChIInChI=1S/C17H19F2N5O3/c1-2-27-15(25)14-22-13(23-24-14)11-5-3-4-10(6-11)9-20-16(26)21-12-7-17(18,19)8-12/h3-6,12H,2,7-9H2,1H3,(H2,20,21,26)(H,22,23,24)
InChIKeyJUBPXUHZOSNODJ-UHFFFAOYSA-N
XLogP2.25
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate (CID 146091269) is ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cccc(CNC(=O)NC3CC(F)(F)C3)c2)n[nH]1.
What is the InChIKey of ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is JUBPXUHZOSNODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3/c1-2-27-15(25)14-22-13(23-24-14)11-5-3-4-10(6-11)9-20-16(26)21-12-7-17(18,19)8-12/h3-6,12H,2,7-9H2,1H3,(H2,20,21,26)(H,22,23,24).
What are the key properties of ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(3,3-difluorocyclobutyl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 146091269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).