2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione

C20H17N5O4 — CID 60617693

IUPAC2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1cnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H17N5O4/c26-19-16-5-1-2-6-17(16)20(27)24(19)12-4-3-11-23-13-21-18(22-23)14-7-9-15(10-8-14)25(28)29/h1-2,5-10,13H,3-4,11-12H2
InChIKeyATEVKSQUGVHVIY-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.93
Rot. Bonds7

About 2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione

2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione (PubChem CID 60617693) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
PubChem CID60617693
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1cnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H17N5O4/c26-19-16-5-1-2-6-17(16)20(27)24(19)12-4-3-11-23-13-21-18(22-23)14-7-9-15(10-8-14)25(28)29/h1-2,5-10,13H,3-4,11-12H2
InChIKeyATEVKSQUGVHVIY-UHFFFAOYSA-N
XLogP2.93
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
CID 4843689
2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
CID 18356907
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617632
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
CID 115919393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione (CID 60617693) is 2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCn1cnc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is ATEVKSQUGVHVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c26-19-16-5-1-2-6-17(16)20(27)24(19)12-4-3-11-23-13-21-18(22-23)14-7-9-15(10-8-14)25(28)29/h1-2,5-10,13H,3-4,11-12H2.
What are the key properties of 2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione?
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 391.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 60617693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).