3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride

C18H21ClN6O — CID 44667061

IUPAC3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride
SMILESCN1C(=O)N(C)C2(c3ccccc3)[NH+]=C(N)NNC12c1ccccc1.[Cl-]
InChIInChI=1S/C18H20N6O.ClH/c1-23-16(25)24(2)18(14-11-7-4-8-12-14)17(23,20-15(19)21-22-18)13-9-5-3-6-10-13;/h3-12,22H,1-2H3,(H3,19,20,21);1H
InChIKeyYMDQYKYHGQDSMC-UHFFFAOYSA-N
MW372.86 g/mol
LogP-3.80
Rot. Bonds2

About 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride

3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride (PubChem CID 44667061) has the molecular formula C18H21ClN6O and a molecular weight of 372.86 g/mol. Its IUPAC name is 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride.

Molecular Properties

Compound Name3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride
PubChem CID44667061
Molecular FormulaC18H21ClN6O
Molecular Weight372.86 g/mol
Exact Mass372.15
IUPAC Name3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride
SMILESCN1C(=O)N(C)C2(c3ccccc3)[NH+]=C(N)NNC12c1ccccc1.[Cl-]
InChIInChI=1S/C18H20N6O.ClH/c1-23-16(25)24(2)18(14-11-7-4-8-12-14)17(23,20-15(19)21-22-18)13-9-5-3-6-10-13;/h3-12,22H,1-2H3,(H3,19,20,21);1H
InChIKeyYMDQYKYHGQDSMC-UHFFFAOYSA-N
XLogP-3.80
TPSA87.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 5-3.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride with MolForge

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Related Compounds

(4aR,7aS)-5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione
CID 7392182
4,6-dimethyl-3a,6a-diphenyl-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 657701
(3aR,6aS)-4,6-dimethyl-3a,6a-diphenyl-3-propan-2-yl-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 7336286
(5S)-5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione
CID 45095321
5-methyl-2-oxido-5-phenyltriazinane-4,6-dione
CID 163644161
(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 102457932
1,6-dimethyl-6-phenylpiperazine-2,5-dione
CID 64879749
5-ethyl-1-methyl-5-phenylimidazolidin-4-one
CID 121012386
1,5-dimethyl-5-phenyl-3-trimethylsilylimidazolidine-2,4-dione
CID 140848482
(5R)-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 817582
(3S)-3-methyl-3-phenylazetidin-2-one
CID 10329577
5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione
CID 3797792

Frequently Asked Questions

What is the IUPAC name of 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride?
The IUPAC name of 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride (CID 44667061) is 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride.
What is the SMILES notation for 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride?
The canonical SMILES for 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride is CN1C(=O)N(C)C2(c3ccccc3)[NH+]=C(N)NNC12c1ccccc1.[Cl-].
What is the InChIKey of 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride?
The InChIKey is YMDQYKYHGQDSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.ClH/c1-23-16(25)24(2)18(14-11-7-4-8-12-14)17(23,20-15(19)21-22-18)13-9-5-3-6-10-13;/h3-12,22H,1-2H3,(H3,19,20,21);1H.
What are the key properties of 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride?
3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride has a molecular weight of 372.86 g/mol, XLogP of -3.80, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride is sourced from PubChem (CID 44667061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).