2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide

C17H16N6O4 — CID 72910998

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCn1nc(-c2nc(CC(N)=O)nn2-c2ccc3c(c2)OCCO3)ccc1=O
InChIInChI=1S/C17H16N6O4/c1-22-16(25)5-3-11(20-22)17-19-15(9-14(18)24)21-23(17)10-2-4-12-13(8-10)27-7-6-26-12/h2-5,8H,6-7,9H2,1H3,(H2,18,24)
InChIKeyGXRCHSZVICDNEY-UHFFFAOYSA-N
MW368.35 g/mol
LogP-0.17
Rot. Bonds4

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 72910998) has the molecular formula C17H16N6O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide
PubChem CID72910998
Molecular FormulaC17H16N6O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCn1nc(-c2nc(CC(N)=O)nn2-c2ccc3c(c2)OCCO3)ccc1=O
InChIInChI=1S/C17H16N6O4/c1-22-16(25)5-3-11(20-22)17-19-15(9-14(18)24)21-23(17)10-2-4-12-13(8-10)27-7-6-26-12/h2-5,8H,6-7,9H2,1H3,(H2,18,24)
InChIKeyGXRCHSZVICDNEY-UHFFFAOYSA-N
XLogP-0.17
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,2,4-triazol-3-yl]acetamide
CID 146039708
2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 133125692
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea
CID 72894554
6-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-one
CID 175857279
2-[5-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide
CID 146037996
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
CID 131908242
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-hydroxyethyl)-1,2,4-triazol-3-yl]benzamide
CID 72882531
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119188117
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[(2-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 126770974
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimidazol-4-yl]methanamine
CID 82294718

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide (CID 72910998) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide is Cn1nc(-c2nc(CC(N)=O)nn2-c2ccc3c(c2)OCCO3)ccc1=O.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is GXRCHSZVICDNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4/c1-22-16(25)5-3-11(20-22)17-19-15(9-14(18)24)21-23(17)10-2-4-12-13(8-10)27-7-6-26-12/h2-5,8H,6-7,9H2,1H3,(H2,18,24).
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 368.35 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72910998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).