5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide

C17H14F2N8O2 — CID 178112486

IUPAC5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide
SMILESCN(/N=C/c1ccc(-c2nnc(C(F)F)o2)cn1)C(=O)c1nncnc1C1CC1
InChIInChI=1S/C17H14F2N8O2/c1-27(17(28)13-12(9-2-3-9)21-8-22-24-13)23-7-11-5-4-10(6-20-11)15-25-26-16(29-15)14(18)19/h4-9,14H,2-3H2,1H3/b23-7+
InChIKeyKTGNRUWRNVVYHC-HCGXMYGOSA-N
MW400.35 g/mol
LogP2.24
Rot. Bonds6

About 5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide

5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide (PubChem CID 178112486) has the molecular formula C17H14F2N8O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide
PubChem CID178112486
Molecular FormulaC17H14F2N8O2
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Name5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide
SMILESCN(/N=C/c1ccc(-c2nnc(C(F)F)o2)cn1)C(=O)c1nncnc1C1CC1
InChIInChI=1S/C17H14F2N8O2/c1-27(17(28)13-12(9-2-3-9)21-8-22-24-13)23-7-11-5-4-10(6-20-11)15-25-26-16(29-15)14(18)19/h4-9,14H,2-3H2,1H3/b23-7+
InChIKeyKTGNRUWRNVVYHC-HCGXMYGOSA-N
XLogP2.24
TPSA123.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 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) is 5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide is CN(/N=C/c1ccc(-c2nnc(C(F)F)o2)cn1)C(=O)c1nncnc1C1CC1.
What is the InChIKey of 5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide?
The InChIKey is KTGNRUWRNVVYHC-HCGXMYGOSA-N. The full InChI is InChI=1S/C17H14F2N8O2/c1-27(17(28)13-12(9-2-3-9)21-8-22-24-13)23-7-11-5-4-10(6-20-11)15-25-26-16(29-15)14(18)19/h4-9,14H,2-3H2,1H3/b23-7+.
What are the key properties of 5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide?
5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide has a molecular weight of 400.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(E)-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methylideneamino]-N-methyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 178112486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).