4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide

C22H21N5O2 — CID 147292724

IUPAC4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(-n2cc(C3=NCc4ccccc43)nn2)cc1
InChIInChI=1S/C22H21N5O2/c28-22(24-13-18-5-3-11-29-18)15-7-9-17(10-8-15)27-14-20(25-26-27)21-19-6-2-1-4-16(19)12-23-21/h1-2,4,6-10,14,18H,3,5,11-13H2,(H,24,28)
InChIKeyCUMZTKIHEAZGRL-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.53
Rot. Bonds5

About 4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide

4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 147292724) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID147292724
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(-n2cc(C3=NCc4ccccc43)nn2)cc1
InChIInChI=1S/C22H21N5O2/c28-22(24-13-18-5-3-11-29-18)15-7-9-17(10-8-15)27-14-20(25-26-27)21-19-6-2-1-4-16(19)12-23-21/h1-2,4,6-10,14,18H,3,5,11-13H2,(H,24,28)
InChIKeyCUMZTKIHEAZGRL-UHFFFAOYSA-N
XLogP2.53
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95183308
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18160252
9,10-dioxo-N-[[(2S)-oxolan-2-yl]methyl]anthracene-2-carboxamide
CID 42559548
4-imidazol-1-yl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 31532997
4-imidazol-1-yl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 31532996
4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
N-[[(2S)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 686682
4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1474531
N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide
CID 4877074

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 147292724) is 4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccc(-n2cc(C3=NCc4ccccc43)nn2)cc1.
What is the InChIKey of 4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is CUMZTKIHEAZGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-22(24-13-18-5-3-11-29-18)15-7-9-17(10-8-15)27-14-20(25-26-27)21-19-6-2-1-4-16(19)12-23-21/h1-2,4,6-10,14,18H,3,5,11-13H2,(H,24,28).
What are the key properties of 4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide?
4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 387.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3H-isoindol-1-yl)triazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 147292724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).