5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one

C17H16ClF3N6O — CID 138483880

IUPAC5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCC3=C(C2)NNN3Cc2ccccc2C(F)(F)F)c1Cl
InChIInChI=1S/C17H16ClF3N6O/c18-15-14(7-22-24-16(15)28)26-6-5-13-12(9-26)23-25-27(13)8-10-3-1-2-4-11(10)17(19,20)21/h1-4,7,23,25H,5-6,8-9H2,(H,24,28)
InChIKeyROWMPTISFOQAAU-UHFFFAOYSA-N
MW412.80 g/mol
LogP2.39
Rot. Bonds3

About 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one

5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one (PubChem CID 138483880) has the molecular formula C17H16ClF3N6O and a molecular weight of 412.80 g/mol. Its IUPAC name is 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
PubChem CID138483880
Molecular FormulaC17H16ClF3N6O
Molecular Weight412.80 g/mol
Exact Mass412.10
IUPAC Name5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCC3=C(C2)NNN3Cc2ccccc2C(F)(F)F)c1Cl
InChIInChI=1S/C17H16ClF3N6O/c18-15-14(7-22-24-16(15)28)26-6-5-13-12(9-26)23-25-27(13)8-10-3-1-2-4-11(10)17(19,20)21/h1-4,7,23,25H,5-6,8-9H2,(H,24,28)
InChIKeyROWMPTISFOQAAU-UHFFFAOYSA-N
XLogP2.39
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one (CID 138483880) is 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCC3=C(C2)NNN3Cc2ccccc2C(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The InChIKey is ROWMPTISFOQAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O/c18-15-14(7-22-24-16(15)28)26-6-5-13-12(9-26)23-25-27(13)8-10-3-1-2-4-11(10)17(19,20)21/h1-4,7,23,25H,5-6,8-9H2,(H,24,28).
What are the key properties of 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one has a molecular weight of 412.80 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).