1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide

C18H11Cl2N5O3 — CID 126721015

IUPAC1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide
SMILESNC(=O)c1cn(-c2cccc3c2C(=O)N(Cc2cc(Cl)ccc2Cl)C3=O)nn1
InChIInChI=1S/C18H11Cl2N5O3/c19-10-4-5-12(20)9(6-10)7-24-17(27)11-2-1-3-14(15(11)18(24)28)25-8-13(16(21)26)22-23-25/h1-6,8H,7H2,(H2,21,26)
InChIKeyDSBJNHZDSUZAHX-UHFFFAOYSA-N
MW416.22 g/mol
LogP2.47
Rot. Bonds4

About 1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide

1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide (PubChem CID 126721015) has the molecular formula C18H11Cl2N5O3 and a molecular weight of 416.22 g/mol. Its IUPAC name is 1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide
PubChem CID126721015
Molecular FormulaC18H11Cl2N5O3
Molecular Weight416.22 g/mol
Exact Mass415.02
IUPAC Name1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide
SMILESNC(=O)c1cn(-c2cccc3c2C(=O)N(Cc2cc(Cl)ccc2Cl)C3=O)nn1
InChIInChI=1S/C18H11Cl2N5O3/c19-10-4-5-12(20)9(6-10)7-24-17(27)11-2-1-3-14(15(11)18(24)28)25-8-13(16(21)26)22-23-25/h1-6,8H,7H2,(H2,21,26)
InChIKeyDSBJNHZDSUZAHX-UHFFFAOYSA-N
XLogP2.47
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide?
The IUPAC name of 1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide (CID 126721015) is 1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide is NC(=O)c1cn(-c2cccc3c2C(=O)N(Cc2cc(Cl)ccc2Cl)C3=O)nn1.
What is the InChIKey of 1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide?
The InChIKey is DSBJNHZDSUZAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N5O3/c19-10-4-5-12(20)9(6-10)7-24-17(27)11-2-1-3-14(15(11)18(24)28)25-8-13(16(21)26)22-23-25/h1-6,8H,7H2,(H2,21,26).
What are the key properties of 1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide?
1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide has a molecular weight of 416.22 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dichlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 126721015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).