N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide

C15H13F2N7O2 — CID 178112536

IUPACN-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(/N=C/c1ccc(-c2nnc(C(F)F)o2)cc1)C(=O)c1ncn(C)n1
InChIInChI=1S/C15H13F2N7O2/c1-23-8-18-12(22-23)15(25)24(2)19-7-9-3-5-10(6-4-9)13-20-21-14(26-13)11(16)17/h3-8,11H,1-2H3/b19-7+
InChIKeyVYSRJICFOOBLJU-FBCYGCLPSA-N
MW361.31 g/mol
LogP1.91
Rot. Bonds5

About N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide

N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide (PubChem CID 178112536) has the molecular formula C15H13F2N7O2 and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide
PubChem CID178112536
Molecular FormulaC15H13F2N7O2
Molecular Weight361.31 g/mol
Exact Mass361.11
IUPAC NameN-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(/N=C/c1ccc(-c2nnc(C(F)F)o2)cc1)C(=O)c1ncn(C)n1
InChIInChI=1S/C15H13F2N7O2/c1-23-8-18-12(22-23)15(25)24(2)19-7-9-3-5-10(6-4-9)13-20-21-14(26-13)11(16)17/h3-8,11H,1-2H3/b19-7+
InChIKeyVYSRJICFOOBLJU-FBCYGCLPSA-N
XLogP1.91
TPSA102.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,2-dimethyltriazole-4-carboxamide
CID 178112390
N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-4-fluoro-N-methyl-2-(trifluoromethyl)benzamide
CID 178112393
N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-5-fluoro-N-methyl-2-(trifluoromethyl)benzamide
CID 178112527
5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide
CID 178112486
2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide
CID 178112239
N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methyl-3-(trifluoromethyl)pyridine-2-carboxamide
CID 178112417
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-methylpyridin-2-one
CID 146309641
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-[(3-methylfuran-2-yl)methyl]benzamide
CID 166309904
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyridin-2-one
CID 156525912
3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-phenylpyrimidin-4-one
CID 178112122
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylmethanesulfonamide
CID 126507243
2-(difluoromethyl)-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
CID 126507083

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide (CID 178112536) is N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide is CN(/N=C/c1ccc(-c2nnc(C(F)F)o2)cc1)C(=O)c1ncn(C)n1.
What is the InChIKey of N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is VYSRJICFOOBLJU-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H13F2N7O2/c1-23-8-18-12(22-23)15(25)24(2)19-7-9-3-5-10(6-4-9)13-20-21-14(26-13)11(16)17/h3-8,11H,1-2H3/b19-7+.
What are the key properties of N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide?
N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 361.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,1-dimethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 178112536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).