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

C14H9ClF3N5O2 — CID 139532970

IUPAC3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
SMILESO=C(NCc1nnn2ncccc12)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H9ClF3N5O2/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)
InChIKeyZPLHDJSYKVDTLP-UHFFFAOYSA-N
MW371.71 g/mol
LogP2.61
Rot. Bonds4

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

3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide (PubChem CID 139532970) has the molecular formula C14H9ClF3N5O2 and a molecular weight of 371.71 g/mol. Its IUPAC name is 3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
PubChem CID139532970
Molecular FormulaC14H9ClF3N5O2
Molecular Weight371.71 g/mol
Exact Mass371.04
IUPAC Name3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
SMILESO=C(NCc1nnn2ncccc12)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H9ClF3N5O2/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)
InChIKeyZPLHDJSYKVDTLP-UHFFFAOYSA-N
XLogP2.61
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(6-Chloro-2H-pyrazolo[4,3-b]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethoxybenzamide
CID 66620957
N-[1-(6-chloro-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66621055
N-[4-(3-chloro-4-methoxybenzoyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-(trifluoromethyl)benzamide
CID 134278998
3-chloro-4-(difluoromethoxy)-N-(1H-indazol-4-ylmethyl)benzamide
CID 137453603
4-(difluoromethoxy)-3-fluoro-N-[(4-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]benzamide
CID 139532914
N-(triazolo[1,5-a]pyridin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 139532915
N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 139532917
3-chloro-4-(difluoromethoxy)-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)benzamide
CID 139532918
3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 139532920
3-fluoro-N-[(5-methylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 139532930
4-(difluoromethoxy)-N-[(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)methyl]-3-fluorobenzamide
CID 139532931
4-(difluoromethoxy)-3-fluoro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)benzamide
CID 139532932

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide (CID 139532970) is 3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide is O=C(NCc1nnn2ncccc12)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide?
The InChIKey is ZPLHDJSYKVDTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N5O2/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-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide?
3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide has a molecular weight of 371.71 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(triazolo[1,5-b]pyridazin-3-ylmethyl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 139532970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).