N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

C24H18ClN5O3 — CID 31527278

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C24H18ClN5O3/c25-16-9-10-20(30-14-26-13-27-30)19(12-16)28-21(31)8-3-11-29-23(32)17-6-1-4-15-5-2-7-18(22(15)17)24(29)33/h1-2,4-7,9-10,12-14H,3,8,11H2,(H,28,31)
InChIKeyZQZZVMPDCBJGMR-UHFFFAOYSA-N
MW459.89 g/mol
LogP4.09
Rot. Bonds6

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (PubChem CID 31527278) has the molecular formula C24H18ClN5O3 and a molecular weight of 459.89 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
PubChem CID31527278
Molecular FormulaC24H18ClN5O3
Molecular Weight459.89 g/mol
Exact Mass459.11
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C24H18ClN5O3/c25-16-9-10-20(30-14-26-13-27-30)19(12-16)28-21(31)8-3-11-29-23(32)17-6-1-4-15-5-2-7-18(22(15)17)24(29)33/h1-2,4-7,9-10,12-14H,3,8,11H2,(H,28,31)
InChIKeyZQZZVMPDCBJGMR-UHFFFAOYSA-N
XLogP4.09
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8794641
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(naphthalen-1-ylamino)acetamide
CID 9324048
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
CID 55647602
2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 31527296
N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42991928
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(tetrazol-1-yl)propanamide
CID 125433118
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 60593086
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
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 8794748
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (CID 31527278) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The InChIKey is ZQZZVMPDCBJGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O3/c25-16-9-10-20(30-14-26-13-27-30)19(12-16)28-21(31)8-3-11-29-23(32)17-6-1-4-15-5-2-7-18(22(15)17)24(29)33/h1-2,4-7,9-10,12-14H,3,8,11H2,(H,28,31).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide has a molecular weight of 459.89 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is sourced from PubChem (CID 31527278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).