3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C20H21N5O — CID 99998378

IUPAC3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1nc([C@H](C)NC(=O)c2cccc(N3Cc4ccccc4C3)c2)n[nH]1
InChIInChI=1S/C20H21N5O/c1-13(19-22-14(2)23-24-19)21-20(26)15-8-5-9-18(10-15)25-11-16-6-3-4-7-17(16)12-25/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,22,23,24)/t13-/m0/s1
InChIKeyKRZVYQBNHZVJKA-ZDUSSCGKSA-N
MW347.42 g/mol
LogP3.12
Rot. Bonds4

About 3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 99998378) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID99998378
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1nc([C@H](C)NC(=O)c2cccc(N3Cc4ccccc4C3)c2)n[nH]1
InChIInChI=1S/C20H21N5O/c1-13(19-22-14(2)23-24-19)21-20(26)15-8-5-9-18(10-15)25-11-16-6-3-4-7-17(16)12-25/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,22,23,24)/t13-/m0/s1
InChIKeyKRZVYQBNHZVJKA-ZDUSSCGKSA-N
XLogP3.12
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 70740347
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2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
CID 97198391
3-(1,3-dihydroisoindol-2-yl)-N-[1-(methylcarbamoyl)cyclohexyl]benzamide
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2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 99998378) is 3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide is Cc1nc([C@H](C)NC(=O)c2cccc(N3Cc4ccccc4C3)c2)n[nH]1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is KRZVYQBNHZVJKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O/c1-13(19-22-14(2)23-24-19)21-20(26)15-8-5-9-18(10-15)25-11-16-6-3-4-7-17(16)12-25/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,22,23,24)/t13-/m0/s1.
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 347.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 99998378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).