N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide

C13H15F2N5O — CID 126830682

IUPACN'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide
SMILESNC(Cc1ccccc1)=NOCc1ncnn1CC(F)F
InChIInChI=1S/C13H15F2N5O/c14-11(15)7-20-13(17-9-18-20)8-21-19-12(16)6-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H2,16,19)
InChIKeyMATJWAQYIGRIHS-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.57
Rot. Bonds7

About N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide

N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide (PubChem CID 126830682) has the molecular formula C13H15F2N5O and a molecular weight of 295.29 g/mol. Its IUPAC name is N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide.

Molecular Properties

Compound NameN'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide
PubChem CID126830682
Molecular FormulaC13H15F2N5O
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC NameN'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide
SMILESNC(Cc1ccccc1)=NOCc1ncnn1CC(F)F
InChIInChI=1S/C13H15F2N5O/c14-11(15)7-20-13(17-9-18-20)8-21-19-12(16)6-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H2,16,19)
InChIKeyMATJWAQYIGRIHS-UHFFFAOYSA-N
XLogP1.57
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide?
The IUPAC name of N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide (CID 126830682) is N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide.
What is the SMILES notation for N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide?
The canonical SMILES for N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide is NC(Cc1ccccc1)=NOCc1ncnn1CC(F)F.
What is the InChIKey of N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide?
The InChIKey is MATJWAQYIGRIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O/c14-11(15)7-20-13(17-9-18-20)8-21-19-12(16)6-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H2,16,19).
What are the key properties of N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide?
N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide has a molecular weight of 295.29 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methoxy]-2-phenylethanimidamide is sourced from PubChem (CID 126830682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).