7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C27H21ClInN5O2 — CID 143072248

IUPAC7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC1Nn2c(nn(Cc3ccc(C4=CC=[In]O4)cc3)c2=O)C(c2ccncc2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClN5O2.In/c1-3-23(34)19-6-4-18(5-7-19)16-32-27(35)33-26(31-32)25(21-12-14-29-15-13-21)24(17(2)30-33)20-8-10-22(28)11-9-20;/h1,3-15,17,30,34H,16H2,2H3;/q;+1/p-1/b23-3-;
InChIKeySKXANGWODKJIDL-MVPMQIBZSA-M
MW597.77 g/mol
LogP3.84
Rot. Bonds5

About 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 143072248) has the molecular formula C27H21ClInN5O2 and a molecular weight of 597.77 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID143072248
Molecular FormulaC27H21ClInN5O2
Molecular Weight597.77 g/mol
Exact Mass597.04
IUPAC Name7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC1Nn2c(nn(Cc3ccc(C4=CC=[In]O4)cc3)c2=O)C(c2ccncc2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClN5O2.In/c1-3-23(34)19-6-4-18(5-7-19)16-32-27(35)33-26(31-32)25(21-12-14-29-15-13-21)24(17(2)30-33)20-8-10-22(28)11-9-20;/h1,3-15,17,30,34H,16H2,2H3;/q;+1/p-1/b23-3-;
InChIKeySKXANGWODKJIDL-MVPMQIBZSA-M
XLogP3.84
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.77
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one with MolForge

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Related Compounds

(6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716588
2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 134087386
7-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane
CID 160900554
2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 1482006
2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione
CID 18369440
7-(4-chlorophenyl)-8-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988751
7-(4-chlorophenyl)-6-methoxy-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 72792900
4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile
CID 11989872
2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one
CID 157383647
7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716793
4-[[4-(4-chlorophenyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 74239154
1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 63278646

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 143072248) is 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC1Nn2c(nn(Cc3ccc(C4=CC=[In]O4)cc3)c2=O)C(c2ccncc2)=C1c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is SKXANGWODKJIDL-MVPMQIBZSA-M. The full InChI is InChI=1S/C27H22ClN5O2.In/c1-3-23(34)19-6-4-18(5-7-19)16-32-27(35)33-26(31-32)25(21-12-14-29-15-13-21)24(17(2)30-33)20-8-10-22(28)11-9-20;/h1,3-15,17,30,34H,16H2,2H3;/q;+1/p-1/b23-3-;.
What are the key properties of 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 597.77 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 143072248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).