2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one

C20H13F2N7OS — CID 133427798

IUPAC2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
SMILESCc1ccnc(-n2c(Sc3ccc4nnc(C(F)F)n4n3)nc3ccccc3c2=O)c1
InChIInChI=1S/C20H13F2N7OS/c1-11-8-9-23-15(10-11)28-19(30)12-4-2-3-5-13(12)24-20(28)31-16-7-6-14-25-26-18(17(21)22)29(14)27-16/h2-10,17H,1H3
InChIKeyMZMAWEDQATXBBH-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.62
Rot. Bonds4

About 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one

2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one (PubChem CID 133427798) has the molecular formula C20H13F2N7OS and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
PubChem CID133427798
Molecular FormulaC20H13F2N7OS
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
SMILESCc1ccnc(-n2c(Sc3ccc4nnc(C(F)F)n4n3)nc3ccccc3c2=O)c1
InChIInChI=1S/C20H13F2N7OS/c1-11-8-9-23-15(10-11)28-19(30)12-4-2-3-5-13(12)24-20(28)31-16-7-6-14-25-26-18(17(21)22)29(14)27-16/h2-10,17H,1H3
InChIKeyMZMAWEDQATXBBH-UHFFFAOYSA-N
XLogP3.62
TPSA90.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 16601141
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 133427800
(2S)-N-carbamoyl-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40572030
(2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41399846
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 24604128
N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40571986
N-(2-methylpropyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40572002
2-[(1R)-1-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione
CID 94589125
3-(4-methyl-2-pyridinyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
CID 42884625
2-(4-methylphenyl)-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 716780
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 40571977
2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 112783675

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
The IUPAC name of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one (CID 133427798) is 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one.
What is the SMILES notation for 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
The canonical SMILES for 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one is Cc1ccnc(-n2c(Sc3ccc4nnc(C(F)F)n4n3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
The InChIKey is MZMAWEDQATXBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N7OS/c1-11-8-9-23-15(10-11)28-19(30)12-4-2-3-5-13(12)24-20(28)31-16-7-6-14-25-26-18(17(21)22)29(14)27-16/h2-10,17H,1H3.
What are the key properties of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one has a molecular weight of 437.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one is sourced from PubChem (CID 133427798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).