5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide

C21H23N5O3 — CID 145436791

IUPAC5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN(C)c1ccccc1OC[C@@H](C=O)NC(=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H23N5O3/c1-26(2)17-10-6-7-11-18(17)29-14-16(13-27)22-21(28)20-23-19(24-25-20)12-15-8-4-3-5-9-15/h3-11,13,16H,12,14H2,1-2H3,(H,22,28)(H,23,24,25)/t16-/m1/s1
InChIKeyPLSNSBWZTYWPJG-MRXNPFEDSA-N
MW393.45 g/mol
LogP1.84
Rot. Bonds9

About 5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 145436791) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID145436791
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN(C)c1ccccc1OC[C@@H](C=O)NC(=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H23N5O3/c1-26(2)17-10-6-7-11-18(17)29-14-16(13-27)22-21(28)20-23-19(24-25-20)12-15-8-4-3-5-9-15/h3-11,13,16H,12,14H2,1-2H3,(H,22,28)(H,23,24,25)/t16-/m1/s1
InChIKeyPLSNSBWZTYWPJG-MRXNPFEDSA-N
XLogP1.84
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide (CID 145436791) is 5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide is CN(C)c1ccccc1OC[C@@H](C=O)NC(=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is PLSNSBWZTYWPJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-26(2)17-10-6-7-11-18(17)29-14-16(13-27)22-21(28)20-23-19(24-25-20)12-15-8-4-3-5-9-15/h3-11,13,16H,12,14H2,1-2H3,(H,22,28)(H,23,24,25)/t16-/m1/s1.
What are the key properties of 5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 145436791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).