2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide

C20H17N5O3 — CID 39964916

IUPAC2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H17N5O3/c1-12(13-3-6-15(7-4-13)25-11-21-10-22-25)23-18(26)14-5-8-16-17(9-14)20(28)24(2)19(16)27/h3-12H,1-2H3,(H,23,26)/t12-/m1/s1
InChIKeyXXLXTDAUVWGPHO-GFCCVEGCSA-N
MW375.39 g/mol
LogP1.98
Rot. Bonds4

About 2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide

2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide (PubChem CID 39964916) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide
PubChem CID39964916
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H17N5O3/c1-12(13-3-6-15(7-4-13)25-11-21-10-22-25)23-18(26)14-5-8-16-17(9-14)20(28)24(2)19(16)27/h3-12H,1-2H3,(H,23,26)/t12-/m1/s1
InChIKeyXXLXTDAUVWGPHO-GFCCVEGCSA-N
XLogP1.98
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.98
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

1-methyl-2-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 35710633
4-(1,3-oxazol-5-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 47059602
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 60592964
6-chloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-3-carboxamide
CID 51197578
3,5-dimethoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582937
3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
4-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyridine-3-carboxamide
CID 99794445
N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 39991399
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide
CID 95715538
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94448741
(3R)-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide
CID 25382186
2-(ethylamino)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 97138534

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide?
The IUPAC name of 2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide (CID 39964916) is 2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide?
The canonical SMILES for 2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide?
The InChIKey is XXLXTDAUVWGPHO-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-12(13-3-6-15(7-4-13)25-11-21-10-22-25)23-18(26)14-5-8-16-17(9-14)20(28)24(2)19(16)27/h3-12H,1-2H3,(H,23,26)/t12-/m1/s1.
What are the key properties of 2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide?
2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide is sourced from PubChem (CID 39964916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).