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

C21H18ClN5O3 — CID 31527296

IUPAC2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3-n3cncn3)cc2C1=O
InChIInChI=1S/C21H18ClN5O3/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)
InChIKeyXJIUGILBMALTRI-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.57
Rot. Bonds6

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

2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 31527296) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID31527296
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3-n3cncn3)cc2C1=O
InChIInChI=1S/C21H18ClN5O3/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)
InChIKeyXJIUGILBMALTRI-UHFFFAOYSA-N
XLogP3.57
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.57
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-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 60608856
2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide
CID 31527602
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8794641
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-phenylbenzamide
CID 16549214
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 31527278
2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 3380293
2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 9204418

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 31527296) is 2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3-n3cncn3)cc2C1=O.
What is the InChIKey of 2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is XJIUGILBMALTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/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 2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 423.86 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 31527296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).