N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide

C21H18BrN5O3 — CID 60608856

IUPACN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(Br)ccc3-n3cncn3)cc2C1=O
InChIInChI=1S/C21H18BrN5O3/c1-2-3-8-26-20(29)15-6-4-13(9-16(15)21(26)30)19(28)25-17-10-14(22)5-7-18(17)27-12-23-11-24-27/h4-7,9-12H,2-3,8H2,1H3,(H,25,28)
InChIKeyJVJGQAVBAGIJRU-UHFFFAOYSA-N
MW468.31 g/mol
LogP3.68
Rot. Bonds6

About N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide

N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 60608856) has the molecular formula C21H18BrN5O3 and a molecular weight of 468.31 g/mol. Its IUPAC name is N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID60608856
Molecular FormulaC21H18BrN5O3
Molecular Weight468.31 g/mol
Exact Mass467.06
IUPAC NameN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(Br)ccc3-n3cncn3)cc2C1=O
InChIInChI=1S/C21H18BrN5O3/c1-2-3-8-26-20(29)15-6-4-13(9-16(15)21(26)30)19(28)25-17-10-14(22)5-7-18(17)27-12-23-11-24-27/h4-7,9-12H,2-3,8H2,1H3,(H,25,28)
InChIKeyJVJGQAVBAGIJRU-UHFFFAOYSA-N
XLogP3.68
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 53.68
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

2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 31527296
2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide
CID 31527602
5-bromo-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2215982
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 60608765
N-(5-bromo-2-pyridinyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 29260316
2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541
(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide
CID 94413580
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 75444661
N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 120568324
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 3274734

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide (CID 60608856) is N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3cc(Br)ccc3-n3cncn3)cc2C1=O.
What is the InChIKey of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is JVJGQAVBAGIJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O3/c1-2-3-8-26-20(29)15-6-4-13(9-16(15)21(26)30)19(28)25-17-10-14(22)5-7-18(17)27-12-23-11-24-27/h4-7,9-12H,2-3,8H2,1H3,(H,25,28).
What are the key properties of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 468.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 60608856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).