6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one

C19H20N6O2 — CID 77094516

IUPAC6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCc3nnc(Cc4ccccc4)n3CC2)ccc1=O
InChIInChI=1S/C19H20N6O2/c1-23-18(26)8-7-15(22-23)19(27)24-10-9-16-20-21-17(25(16)12-11-24)13-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3
InChIKeyBJLVOIQDDNUQLH-UHFFFAOYSA-N
MW364.41 g/mol
LogP0.66
Rot. Bonds3

About 6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one

6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one (PubChem CID 77094516) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one
PubChem CID77094516
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCc3nnc(Cc4ccccc4)n3CC2)ccc1=O
InChIInChI=1S/C19H20N6O2/c1-23-18(26)8-7-15(22-23)19(27)24-10-9-16-20-21-17(25(16)12-11-24)13-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3
InChIKeyBJLVOIQDDNUQLH-UHFFFAOYSA-N
XLogP0.66
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone
CID 70762589
6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one
CID 121022762
4-(1-methyl-6-oxopyridazine-3-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 175658274
[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone
CID 56883822
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
CID 42443203
(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 70756393
6-(4-hydroxypiperidine-1-carbonyl)-2-methylpyridazin-3-one
CID 43391811
1-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 42470877
2-methyl-6-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]pyridazin-3-one
CID 56705502
2-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)pyridazin-3-one
CID 47162984
(2-ethylpyrimidin-5-yl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 56708527
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668

Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one?
The IUPAC name of 6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one (CID 77094516) is 6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one?
The canonical SMILES for 6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one is Cn1nc(C(=O)N2CCc3nnc(Cc4ccccc4)n3CC2)ccc1=O.
What is the InChIKey of 6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one?
The InChIKey is BJLVOIQDDNUQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-23-18(26)8-7-15(22-23)19(27)24-10-9-16-20-21-17(25(16)12-11-24)13-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3.
What are the key properties of 6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one?
6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one has a molecular weight of 364.41 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 77094516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).