5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide

C23H21N5O3 — CID 86881343

IUPAC5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)c1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C23H21N5O3/c29-19-12-13-20(30)27(19)14-15-6-10-17(11-7-15)24-23(31)21-25-22(16-8-9-16)28(26-21)18-4-2-1-3-5-18/h1-7,10-11,16H,8-9,12-14H2,(H,24,31)
InChIKeyYHDRUCWFGNEQQO-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.05
Rot. Bonds6

About 5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide

5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 86881343) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID86881343
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)c1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C23H21N5O3/c29-19-12-13-20(30)27(19)14-15-6-10-17(11-7-15)24-23(31)21-25-22(16-8-9-16)28(26-21)18-4-2-1-3-5-18/h1-7,10-11,16H,8-9,12-14H2,(H,24,31)
InChIKeyYHDRUCWFGNEQQO-UHFFFAOYSA-N
XLogP3.05
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.05
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-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 56823295
5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 86881454
5-cyclopropyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881405
5-cyclopropyl-N-[4-(2-hydroxycyclohexyl)oxyphenyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86974251
5-cyclopropyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881682
5-cyclopropyl-1-phenyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 86940781
5-cyclopropyl-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86883841
5-cyclopropyl-N-[(1-hydroxycyclopentyl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 111332085
N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881708
[4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate
CID 86934045
2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide
CID 46584862
5-cyclopropyl-N-[3-[(4-methoxyphenyl)methoxy]propyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86883578

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide (CID 86881343) is 5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide is O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)c1nc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of 5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is YHDRUCWFGNEQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c29-19-12-13-20(30)27(19)14-15-6-10-17(11-7-15)24-23(31)21-25-22(16-8-9-16)28(26-21)18-4-2-1-3-5-18/h1-7,10-11,16H,8-9,12-14H2,(H,24,31).
What are the key properties of 5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86881343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).