3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide

C12H12F3N7O2 — CID 166224021

IUPAC3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)n[nH]1)N1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C12H12F3N7O2/c13-12(14,15)10-17-8(19-21-10)4-16-11(24)22-2-1-7-6(5-22)3-9(23)20-18-7/h3H,1-2,4-5H2,(H,16,24)(H,20,23)(H,17,19,21)
InChIKeyBLGGGTXMFAVPBN-UHFFFAOYSA-N
MW343.27 g/mol
LogP0.17
Rot. Bonds2

About 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide

3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide (PubChem CID 166224021) has the molecular formula C12H12F3N7O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide
PubChem CID166224021
Molecular FormulaC12H12F3N7O2
Molecular Weight343.27 g/mol
Exact Mass343.10
IUPAC Name3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)n[nH]1)N1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C12H12F3N7O2/c13-12(14,15)10-17-8(19-21-10)4-16-11(24)22-2-1-7-6(5-22)3-9(23)20-18-7/h3H,1-2,4-5H2,(H,16,24)(H,20,23)(H,17,19,21)
InChIKeyBLGGGTXMFAVPBN-UHFFFAOYSA-N
XLogP0.17
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide with MolForge

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Related Compounds

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-oxo-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide
CID 154742184
2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 154838768
6-(cyclopropanecarbonyl)-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
CID 112708591
6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
CID 139007401
6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
CID 166363277
6-(6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carbonyl)-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
CID 139004705
(2S)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]spiro[2.2]pentane-2-carboxamide
CID 126430984
2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide
CID 91894577
(3R)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 125439836
2-cyclopentyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide
CID 136532884
1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017386
(4R)-7-fluoro-2-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 126436107

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide?
The IUPAC name of 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide (CID 166224021) is 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide is O=C(NCc1nc(C(F)(F)F)n[nH]1)N1CCc2n[nH]c(=O)cc2C1.
What is the InChIKey of 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide?
The InChIKey is BLGGGTXMFAVPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N7O2/c13-12(14,15)10-17-8(19-21-10)4-16-11(24)22-2-1-7-6(5-22)3-9(23)20-18-7/h3H,1-2,4-5H2,(H,16,24)(H,20,23)(H,17,19,21).
What are the key properties of 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide?
3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide has a molecular weight of 343.27 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 166224021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).