3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide

C23H29N5O2 — CID 91196234

IUPAC3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)CO)cc(-n3ncnc3[C@H](C)N(C)C)c2)cc1
InChIInChI=1S/C23H29N5O2/c1-15-6-8-18(9-7-15)19-10-20(23(30)26-16(2)13-29)12-21(11-19)28-22(24-14-25-28)17(3)27(4)5/h6-12,14,16-17,29H,13H2,1-5H3,(H,26,30)/t16?,17-/m0/s1
InChIKeyGRAFRQMUTKDCMM-DJNXLDHESA-N
MW407.52 g/mol
LogP2.98
Rot. Bonds7

About 3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide

3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide (PubChem CID 91196234) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide
PubChem CID91196234
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)CO)cc(-n3ncnc3[C@H](C)N(C)C)c2)cc1
InChIInChI=1S/C23H29N5O2/c1-15-6-8-18(9-7-15)19-10-20(23(30)26-16(2)13-29)12-21(11-19)28-22(24-14-25-28)17(3)27(4)5/h6-12,14,16-17,29H,13H2,1-5H3,(H,26,30)/t16?,17-/m0/s1
InChIKeyGRAFRQMUTKDCMM-DJNXLDHESA-N
XLogP2.98
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide?
The IUPAC name of 3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide (CID 91196234) is 3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide?
The canonical SMILES for 3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide is Cc1ccc(-c2cc(C(=O)NC(C)CO)cc(-n3ncnc3[C@H](C)N(C)C)c2)cc1.
What is the InChIKey of 3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide?
The InChIKey is GRAFRQMUTKDCMM-DJNXLDHESA-N. The full InChI is InChI=1S/C23H29N5O2/c1-15-6-8-18(9-7-15)19-10-20(23(30)26-16(2)13-29)12-21(11-19)28-22(24-14-25-28)17(3)27(4)5/h6-12,14,16-17,29H,13H2,1-5H3,(H,26,30)/t16?,17-/m0/s1.
What are the key properties of 3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide?
3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide has a molecular weight of 407.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide is sourced from PubChem (CID 91196234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).