2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid

C21H22N6O2 — CID 57359423

IUPAC2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid
SMILESCCCc1nc2ccccc2nc1Nc1ccc2c(c1)nnn2C(CC)C(=O)O
InChIInChI=1S/C21H22N6O2/c1-3-7-16-20(24-15-9-6-5-8-14(15)23-16)22-13-10-11-19-17(12-13)25-26-27(19)18(4-2)21(28)29/h5-6,8-12,18H,3-4,7H2,1-2H3,(H,22,24)(H,28,29)
InChIKeyOZTOENNFAMWXBM-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.11
Rot. Bonds7

About 2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid

2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid (PubChem CID 57359423) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid
PubChem CID57359423
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid
SMILESCCCc1nc2ccccc2nc1Nc1ccc2c(c1)nnn2C(CC)C(=O)O
InChIInChI=1S/C21H22N6O2/c1-3-7-16-20(24-15-9-6-5-8-14(15)23-16)22-13-10-11-19-17(12-13)25-26-27(19)18(4-2)21(28)29/h5-6,8-12,18H,3-4,7H2,1-2H3,(H,22,24)(H,28,29)
InChIKeyOZTOENNFAMWXBM-UHFFFAOYSA-N
XLogP4.11
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate
CID 139233658
N-[1-(benzotriazol-1-yl)propyl]benzamide
CID 3733737
(2R)-2-(5-bromobenzotriazol-1-yl)butanamide
CID 66989111
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
2-(benzotriazol-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide
CID 75357570
ethyl (2R)-2-benzamido-2-(benzotriazol-1-yl)acetate
CID 40525614
(2S)-2-(2-propylbenzimidazol-1-yl)propanoic acid
CID 7424145
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
ethyl 3-(3,4-difluoroanilino)quinoxaline-2-carboxylate
CID 50764897
5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
CID 82202358
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid?
The IUPAC name of 2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid (CID 57359423) is 2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid?
The canonical SMILES for 2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid is CCCc1nc2ccccc2nc1Nc1ccc2c(c1)nnn2C(CC)C(=O)O.
What is the InChIKey of 2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid?
The InChIKey is OZTOENNFAMWXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-3-7-16-20(24-15-9-6-5-8-14(15)23-16)22-13-10-11-19-17(12-13)25-26-27(19)18(4-2)21(28)29/h5-6,8-12,18H,3-4,7H2,1-2H3,(H,22,24)(H,28,29).
What are the key properties of 2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid?
2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid has a molecular weight of 390.45 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid is sourced from PubChem (CID 57359423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).