[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium

C22H21ClN5O+ — CID 9116086

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium
SMILESC[NH+](CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H20ClN5O/c1-27(12-16-6-7-17-4-2-3-5-18(17)10-16)13-22(29)26-20-11-19(23)8-9-21(20)28-15-24-14-25-28/h2-11,14-15H,12-13H2,1H3,(H,26,29)/p+1
InChIKeyOJULKRHLCSHBIU-UHFFFAOYSA-O
MW406.90 g/mol
LogP2.73
Rot. Bonds6

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium (PubChem CID 9116086) has the molecular formula C22H21ClN5O+ and a molecular weight of 406.90 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium
PubChem CID9116086
Molecular FormulaC22H21ClN5O+
Molecular Weight406.90 g/mol
Exact Mass406.14
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium
SMILESC[NH+](CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H20ClN5O/c1-27(12-16-6-7-17-4-2-3-5-18(17)10-16)13-22(29)26-20-11-19(23)8-9-21(20)28-15-24-14-25-28/h2-11,14-15H,12-13H2,1H3,(H,26,29)/p+1
InChIKeyOJULKRHLCSHBIU-UHFFFAOYSA-O
XLogP2.73
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 8794748
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250529
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium
CID 8761281
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(naphthalen-1-ylamino)acetamide
CID 9324048
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
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761278
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide
CID 40689971
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 41421726
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium (CID 9116086) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium is C[NH+](CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1ccc2ccccc2c1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium?
The InChIKey is OJULKRHLCSHBIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20ClN5O/c1-27(12-16-6-7-17-4-2-3-5-18(17)10-16)13-22(29)26-20-11-19(23)8-9-21(20)28-15-24-14-25-28/h2-11,14-15H,12-13H2,1H3,(H,26,29)/p+1.
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methyl-(naphthalen-2-ylmethyl)azanium has a molecular weight of 406.90 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-methyl-(naphthalen-2-ylmethyl)azanium is sourced from PubChem (CID 9116086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).