3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

C20H22N4O2 — CID 126425555

IUPAC3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESC[C@H](O)c1cccc(-c2cccc(C(=O)NCCc3nncn3C)c2)c1
InChIInChI=1S/C20H22N4O2/c1-14(25)15-5-3-6-16(11-15)17-7-4-8-18(12-17)20(26)21-10-9-19-23-22-13-24(19)2/h3-8,11-14,25H,9-10H2,1-2H3,(H,21,26)/t14-/m0/s1
InChIKeyMLPLFUQBTZANDX-AWEZNQCLSA-N
MW350.42 g/mol
LogP2.51
Rot. Bonds6

About 3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 126425555) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID126425555
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESC[C@H](O)c1cccc(-c2cccc(C(=O)NCCc3nncn3C)c2)c1
InChIInChI=1S/C20H22N4O2/c1-14(25)15-5-3-6-16(11-15)17-7-4-8-18(12-17)20(26)21-10-9-19-23-22-13-24(19)2/h3-8,11-14,25H,9-10H2,1-2H3,(H,21,26)/t14-/m0/s1
InChIKeyMLPLFUQBTZANDX-AWEZNQCLSA-N
XLogP2.51
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-3-carboxamide
CID 63330474
4-hydroxy-3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103956948
4-bromo-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103872993
2,6-dichloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 63330503
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-indazole-6-carboxamide
CID 63330822
4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 63330313
6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 63331341
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[4-[(1R)-1-hydroxyethyl]phenyl]benzamide
CID 126440416
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
(2S)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-naphthalen-2-ylpropanamide
CID 97017935
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
CID 63330396
5,6-dichloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 63330415

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 126425555) is 3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is C[C@H](O)c1cccc(-c2cccc(C(=O)NCCc3nncn3C)c2)c1.
What is the InChIKey of 3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is MLPLFUQBTZANDX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14(25)15-5-3-6-16(11-15)17-7-4-8-18(12-17)20(26)21-10-9-19-23-22-13-24(19)2/h3-8,11-14,25H,9-10H2,1-2H3,(H,21,26)/t14-/m0/s1.
What are the key properties of 3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 350.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 126425555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).