N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide

C26H29N5O3 — CID 71685436

IUPACN-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCCC1(c2ccc(NC(=O)c3nc(C)n(-c4ccccc4C(C)C)n3)cc2)CCC(=O)NC1=O
InChIInChI=1S/C26H29N5O3/c1-5-26(15-14-22(32)29-25(26)34)18-10-12-19(13-11-18)28-24(33)23-27-17(4)31(30-23)21-9-7-6-8-20(21)16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,28,33)(H,29,32,34)
InChIKeyJXFOFOBXAFKARI-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.04
Rot. Bonds6

About N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide

N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 71685436) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID71685436
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCCC1(c2ccc(NC(=O)c3nc(C)n(-c4ccccc4C(C)C)n3)cc2)CCC(=O)NC1=O
InChIInChI=1S/C26H29N5O3/c1-5-26(15-14-22(32)29-25(26)34)18-10-12-19(13-11-18)28-24(33)23-27-17(4)31(30-23)21-9-7-6-8-20(21)16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,28,33)(H,29,32,34)
InChIKeyJXFOFOBXAFKARI-UHFFFAOYSA-N
XLogP4.04
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
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 N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide (CID 71685436) is N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide is CCC1(c2ccc(NC(=O)c3nc(C)n(-c4ccccc4C(C)C)n3)cc2)CCC(=O)NC1=O.
What is the InChIKey of N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is JXFOFOBXAFKARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-5-26(15-14-22(32)29-25(26)34)18-10-12-19(13-11-18)28-24(33)23-27-17(4)31(30-23)21-9-7-6-8-20(21)16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,28,33)(H,29,32,34).
What are the key properties of N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71685436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).