1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone

C23H17F2N5O — CID 156563946

IUPAC1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1-c1ncc(N=C(c2ccccc2)c2ccccc2)cc1C(F)F
InChIInChI=1S/C23H17F2N5O/c1-15(31)20-14-27-29-30(20)23-19(22(24)25)12-18(13-26-23)28-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,22H,1H3
InChIKeyVQXHPPJOBCSUED-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.97
Rot. Bonds6

About 1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone

1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone (PubChem CID 156563946) has the molecular formula C23H17F2N5O and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone
PubChem CID156563946
Molecular FormulaC23H17F2N5O
Molecular Weight417.42 g/mol
Exact Mass417.14
IUPAC Name1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1-c1ncc(N=C(c2ccccc2)c2ccccc2)cc1C(F)F
InChIInChI=1S/C23H17F2N5O/c1-15(31)20-14-27-29-30(20)23-19(22(24)25)12-18(13-26-23)28-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,22H,1H3
InChIKeyVQXHPPJOBCSUED-UHFFFAOYSA-N
XLogP4.97
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(difluoromethyl)-6-pyrimidin-2-yl-3-pyridinyl]-1,1-diphenylmethanimine
CID 170741206
1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 156539443
N-[5-(difluoromethyl)-3-pyridinyl]-1,1-diphenylmethanimine
CID 156507700
3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 169085606
2-[5-(benzhydrylideneamino)-2-pyridinyl]propan-2-ol
CID 121256190
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
N-[6-methyl-5-[(E)-prop-1-enyl]-3-pyridinyl]-1,1-diphenylmethanimine
CID 143871675
5-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 138559643
N-[6-(methylsulfonylmethyl)-3-pyridinyl]-1,1-diphenylmethanimine
CID 86676179
N-[5-(1,1-difluoroethyl)-3-pyridinyl]-1,1-diphenylmethanimine
CID 90020358
(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114686118
N-(5-chloro-6-isocyano-3-pyridinyl)-1,1-diphenylmethanimine
CID 171466296

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone (CID 156563946) is 1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone is CC(=O)c1cnnn1-c1ncc(N=C(c2ccccc2)c2ccccc2)cc1C(F)F.
What is the InChIKey of 1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone?
The InChIKey is VQXHPPJOBCSUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O/c1-15(31)20-14-27-29-30(20)23-19(22(24)25)12-18(13-26-23)28-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,22H,1H3.
What are the key properties of 1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone?
1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone has a molecular weight of 417.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(benzhydrylideneamino)-3-(difluoromethyl)-2-pyridinyl]triazol-4-yl]ethanone is sourced from PubChem (CID 156563946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).