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

C20H19ClN5O2+ — CID 9284949

IUPAC(5-chloro-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)c2cc(Cl)ccc21
InChIInChI=1S/C20H18ClN5O2/c1-13(14-3-6-16(7-4-14)26-11-22-10-23-26)24(2)12-25-18-8-5-15(21)9-17(18)19(27)20(25)28/h3-11,13H,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyRRZFBFAHAXZGIX-ZDUSSCGKSA-O
MW396.86 g/mol
LogP1.68
Rot. Bonds5

About (5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

(5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (PubChem CID 9284949) has the molecular formula C20H19ClN5O2+ and a molecular weight of 396.86 g/mol. Its IUPAC name is (5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.

Molecular Properties

Compound Name(5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
PubChem CID9284949
Molecular FormulaC20H19ClN5O2+
Molecular Weight396.86 g/mol
Exact Mass396.12
IUPAC Name(5-chloro-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)c2cc(Cl)ccc21
InChIInChI=1S/C20H18ClN5O2/c1-13(14-3-6-16(7-4-14)26-11-22-10-23-26)24(2)12-25-18-8-5-15(21)9-17(18)19(27)20(25)28/h3-11,13H,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyRRZFBFAHAXZGIX-ZDUSSCGKSA-O
XLogP1.68
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 51.68
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-ethyl-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285141
(2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9284921
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
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
2,4-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 16574178
2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814858
5-chloro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridin-2-amine
CID 97088604
5-chloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridin-2-amine
CID 97088603
[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285023
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 46615049

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The IUPAC name of (5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (CID 9284949) is (5-chloro-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 (5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The canonical SMILES for (5-chloro-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)c2cc(Cl)ccc21.
What is the InChIKey of (5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
The InChIKey is RRZFBFAHAXZGIX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H18ClN5O2/c1-13(14-3-6-16(7-4-14)26-11-22-10-23-26)24(2)12-25-18-8-5-15(21)9-17(18)19(27)20(25)28/h3-11,13H,12H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of (5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?
(5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium has a molecular weight of 396.86 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dioxoindol-1-yl)methyl-methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is sourced from PubChem (CID 9284949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).