4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C13H9ClF3N7O2 — CID 137271819

IUPAC4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1[nH]nc(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)[nH]1
InChIInChI=1S/C13H9ClF3N7O2/c14-10-7(18-5-8-21-12(26)23-22-8)4-20-24(11(10)25)9-2-1-6(3-19-9)13(15,16)17/h1-4,18H,5H2,(H2,21,22,23,26)
InChIKeyHAPIOPNWTLAKQL-UHFFFAOYSA-N
MW387.71 g/mol
LogP1.32
Rot. Bonds4

About 4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 137271819) has the molecular formula C13H9ClF3N7O2 and a molecular weight of 387.71 g/mol. Its IUPAC name is 4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID137271819
Molecular FormulaC13H9ClF3N7O2
Molecular Weight387.71 g/mol
Exact Mass387.05
IUPAC Name4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1[nH]nc(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)[nH]1
InChIInChI=1S/C13H9ClF3N7O2/c14-10-7(18-5-8-21-12(26)23-22-8)4-20-24(11(10)25)9-2-1-6(3-19-9)13(15,16)17/h1-4,18H,5H2,(H2,21,22,23,26)
InChIKeyHAPIOPNWTLAKQL-UHFFFAOYSA-N
XLogP1.32
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.71
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 137271819) is 4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1[nH]nc(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)[nH]1.
What is the InChIKey of 4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is HAPIOPNWTLAKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N7O2/c14-10-7(18-5-8-21-12(26)23-22-8)4-20-24(11(10)25)9-2-1-6(3-19-9)13(15,16)17/h1-4,18H,5H2,(H2,21,22,23,26).
What are the key properties of 4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 387.71 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 137271819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).