N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

C20H14ClN5O3 — CID 91893445

IUPACN-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14ClN5O3/c21-14-4-1-12(2-5-14)15-6-8-18-23-24-19(26(18)25-15)10-22-20(27)13-3-7-16-17(9-13)29-11-28-16/h1-9H,10-11H2,(H,22,27)
InChIKeySBCWKIIGUZGAEN-UHFFFAOYSA-N
MW407.82 g/mol
LogP3.10
Rot. Bonds4

About N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91893445) has the molecular formula C20H14ClN5O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID91893445
Molecular FormulaC20H14ClN5O3
Molecular Weight407.82 g/mol
Exact Mass407.08
IUPAC NameN-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14ClN5O3/c21-14-4-1-12(2-5-14)15-6-8-18-23-24-19(26(18)25-15)10-22-20(27)13-3-7-16-17(9-13)29-11-28-16/h1-9H,10-11H2,(H,22,27)
InChIKeySBCWKIIGUZGAEN-UHFFFAOYSA-N
XLogP3.10
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide
CID 91893450
3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
CID 91893453
N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-fluoro-4-methoxybenzamide
CID 91893436
N-[(1-methyltetrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110866965
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3885112
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783072
N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982055
N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3899666
N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 18565618
4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
CID 91909389
N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793489
3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide
CID 135316062

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 91893445) is N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SBCWKIIGUZGAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3/c21-14-4-1-12(2-5-14)15-6-8-18-23-24-19(26(18)25-15)10-22-20(27)13-3-7-16-17(9-13)29-11-28-16/h1-9H,10-11H2,(H,22,27).
What are the key properties of N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 407.82 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91893445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).