3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide

C14H9F4N5O2 — CID 139532920

IUPAC3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
SMILESO=C(NCc1nnn2ncccc12)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C14H9F4N5O2/c15-9-6-8(3-4-12(9)25-14(16,17)18)13(24)19-7-10-11-2-1-5-20-23(11)22-21-10/h1-6H,7H2,(H,19,24)
InChIKeySOCOJEUDCULUQX-UHFFFAOYSA-N
MW355.25 g/mol
LogP2.09
Rot. Bonds4

About 3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide

3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide (PubChem CID 139532920) has the molecular formula C14H9F4N5O2 and a molecular weight of 355.25 g/mol. Its IUPAC name is 3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
PubChem CID139532920
Molecular FormulaC14H9F4N5O2
Molecular Weight355.25 g/mol
Exact Mass355.07
IUPAC Name3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
SMILESO=C(NCc1nnn2ncccc12)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C14H9F4N5O2/c15-9-6-8(3-4-12(9)25-14(16,17)18)13(24)19-7-10-11-2-1-5-20-23(11)22-21-10/h1-6H,7H2,(H,19,24)
InChIKeySOCOJEUDCULUQX-UHFFFAOYSA-N
XLogP2.09
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 71790760
N-{[1-cyclopentyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl]methyl}-4-(trifluoromethoxy)benzamide
CID 71797590
N-((1-methyl-5-(pyridin-2-yl)-1H-pyrazol-3-yl)methyl)-4-(trifluoromethoxy)benzamide
CID 71797649
N-{2-[3-(pyridin-4-yl)-1H-pyrazol-1-yl]ethyl}-4-(trifluoromethoxy)benzamide
CID 71807859
N-(2-(3-(pyridin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethyl)-4-(trifluoromethoxy)benzamide
CID 72718490
3-fluoro-4-methoxy-N-(pyrazolo[1,5-a]pyridin-5-yl)benzamide
CID 91629383
N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-4-(trifluoromethoxy)benzamide
CID 177656486
(4-(2H-1,2,3-triazol-2-yl)piperidin-1-yl)(4-(trifluoromethoxy)phenyl)methanone
CID 92092773
N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolo[1,5-b]pyridazine-3-carboxamide
CID 132299210
N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 25121570
N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 25121918
N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 25121922

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide (CID 139532920) is 3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide is O=C(NCc1nnn2ncccc12)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide?
The InChIKey is SOCOJEUDCULUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N5O2/c15-9-6-8(3-4-12(9)25-14(16,17)18)13(24)19-7-10-11-2-1-5-20-23(11)22-21-10/h1-6H,7H2,(H,19,24).
What are the key properties of 3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide?
3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide has a molecular weight of 355.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 139532920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).