(2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

C20H20N5O2+ — CID 9284921

IUPAC(2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)[NH+](C)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C20H19N5O2/c1-14(15-7-9-16(10-8-15)25-12-21-11-22-25)23(2)13-24-18-6-4-3-5-17(18)19(26)20(24)27/h3-12,14H,13H2,1-2H3/p+1/t14-/m0/s1
InChIKeyHXQNFJZVSGYZRU-AWEZNQCLSA-O
MW362.41 g/mol
LogP1.03
Rot. Bonds5

About (2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

(2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (PubChem CID 9284921) has the molecular formula C20H20N5O2+ and a molecular weight of 362.41 g/mol. Its IUPAC name is (2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.

Molecular Properties

Compound Name(2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
PubChem CID9284921
Molecular FormulaC20H20N5O2+
Molecular Weight362.41 g/mol
Exact Mass362.16
IUPAC Name(2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)[NH+](C)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C20H19N5O2/c1-14(15-7-9-16(10-8-15)25-12-21-11-22-25)23(2)13-24-18-6-4-3-5-17(18)19(26)20(24)27/h3-12,14H,13H2,1-2H3/p+1/t14-/m0/s1
InChIKeyHXQNFJZVSGYZRU-AWEZNQCLSA-O
XLogP1.03
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9284949
(5-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285141
methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium
CID 9285123
[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 11938543
methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285017
methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285099
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 60592964
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 60593086
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285124

Frequently Asked Questions

What is the IUPAC name of (2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The IUPAC name of (2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (CID 9284921) is (2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.
What is the SMILES notation for (2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The canonical SMILES for (2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is C[C@@H](c1ccc(-n2cncn2)cc1)[NH+](C)CN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of (2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The InChIKey is HXQNFJZVSGYZRU-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H19N5O2/c1-14(15-7-9-16(10-8-15)25-12-21-11-22-25)23(2)13-24-18-6-4-3-5-17(18)19(26)20(24)27/h3-12,14H,13H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of (2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
(2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium has a molecular weight of 362.41 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is sourced from PubChem (CID 9284921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).