[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C19H19ClFN6O2+ — CID 9250529

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H18ClFN6O2/c1-26(9-18(28)24-15-4-2-3-14(21)8-15)10-19(29)25-16-7-13(20)5-6-17(16)27-12-22-11-23-27/h2-8,11-12H,9-10H2,1H3,(H,24,28)(H,25,29)/p+1
InChIKeyWIAAJKYCHYLHHG-UHFFFAOYSA-O
MW417.85 g/mol
LogP1.15
Rot. Bonds7

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9250529) has the molecular formula C19H19ClFN6O2+ and a molecular weight of 417.85 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9250529
Molecular FormulaC19H19ClFN6O2+
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H18ClFN6O2/c1-26(9-18(28)24-15-4-2-3-14(21)8-15)10-19(29)25-16-7-13(20)5-6-17(16)27-12-22-11-23-27/h2-8,11-12H,9-10H2,1H3,(H,24,28)(H,25,29)/p+1
InChIKeyWIAAJKYCHYLHHG-UHFFFAOYSA-O
XLogP1.15
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712458
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250684
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9116086
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658601
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-difluoroanilino)acetamide
CID 42069734
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8612965
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620603

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9250529) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is WIAAJKYCHYLHHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClFN6O2/c1-26(9-18(28)24-15-4-2-3-14(21)8-15)10-19(29)25-16-7-13(20)5-6-17(16)27-12-22-11-23-27/h2-8,11-12H,9-10H2,1H3,(H,24,28)(H,25,29)/p+1.
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 417.85 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9250529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).