difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate

C18H19F2N5O3 — CID 166651909

IUPACdifluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate
SMILESC=C/N=C(OC(F)F)/C(=C\C)C(=O)NCc1nc(-c2ccccc2OC)n[nH]1
InChIInChI=1S/C18H19F2N5O3/c1-4-11(17(21-5-2)28-18(19)20)16(26)22-10-14-23-15(25-24-14)12-8-6-7-9-13(12)27-3/h4-9,18H,2,10H2,1,3H3,(H,22,26)(H,23,24,25)/b11-4-,21-17-
InChIKeyVVGKKPKXSXXQLM-WNARAYOQSA-N
MW391.38 g/mol
LogP2.82
Rot. Bonds8

About difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate

difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate (PubChem CID 166651909) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate.

Molecular Properties

Compound Namedifluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate
PubChem CID166651909
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Namedifluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate
SMILESC=C/N=C(OC(F)F)/C(=C\C)C(=O)NCc1nc(-c2ccccc2OC)n[nH]1
InChIInChI=1S/C18H19F2N5O3/c1-4-11(17(21-5-2)28-18(19)20)16(26)22-10-14-23-15(25-24-14)12-8-6-7-9-13(12)27-3/h4-9,18H,2,10H2,1,3H3,(H,22,26)(H,23,24,25)/b11-4-,21-17-
InChIKeyVVGKKPKXSXXQLM-WNARAYOQSA-N
XLogP2.82
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate?
The IUPAC name of difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate (CID 166651909) is difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate.
What is the SMILES notation for difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate?
The canonical SMILES for difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate is C=C/N=C(OC(F)F)/C(=C\C)C(=O)NCc1nc(-c2ccccc2OC)n[nH]1.
What is the InChIKey of difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate?
The InChIKey is VVGKKPKXSXXQLM-WNARAYOQSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-4-11(17(21-5-2)28-18(19)20)16(26)22-10-14-23-15(25-24-14)12-8-6-7-9-13(12)27-3/h4-9,18H,2,10H2,1,3H3,(H,22,26)(H,23,24,25)/b11-4-,21-17-.
What are the key properties of difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate?
difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate has a molecular weight of 391.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate is sourced from PubChem (CID 166651909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).