1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone

C20H20N4O — CID 127265295

IUPAC1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C2CCCN2C(=O)c2nnc3ccccc3n2)c1C
InChIInChI=1S/C20H20N4O/c1-13-7-5-8-15(14(13)2)18-11-6-12-24(18)20(25)19-21-16-9-3-4-10-17(16)22-23-19/h3-5,7-10,18H,6,11-12H2,1-2H3
InChIKeyGVJZMDLUWMYMBM-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.62
Rot. Bonds2

About 1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone

1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 127265295) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
PubChem CID127265295
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C2CCCN2C(=O)c2nnc3ccccc3n2)c1C
InChIInChI=1S/C20H20N4O/c1-13-7-5-8-15(14(13)2)18-11-6-12-24(18)20(25)19-21-16-9-3-4-10-17(16)22-23-19/h3-5,7-10,18H,6,11-12H2,1-2H3
InChIKeyGVJZMDLUWMYMBM-UHFFFAOYSA-N
XLogP3.62
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119333493
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 119800975
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
2-[2-(2,3-dimethylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976383
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119800987
[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124571225
[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]-(6-methylpyrimidin-4-yl)methanone
CID 97326313
[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-[2-[(1R)-1-hydroxyethyl]-1,3-thiazol-5-yl]methanone
CID 124844780
(2,6-dimethoxyphenyl)-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 95053428
(3-aminophenyl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119721832
(2,4-dihydroxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 25058141
(2,4-dihydroxyphenyl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 15942101

Frequently Asked Questions

What is the IUPAC name of 1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone (CID 127265295) is 1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone is Cc1cccc(C2CCCN2C(=O)c2nnc3ccccc3n2)c1C.
What is the InChIKey of 1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is GVJZMDLUWMYMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-13-7-5-8-15(14(13)2)18-11-6-12-24(18)20(25)19-21-16-9-3-4-10-17(16)22-23-19/h3-5,7-10,18H,6,11-12H2,1-2H3.
What are the key properties of 1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone?
1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 332.41 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 127265295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).