3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide

C18H21N7O — CID 125160027

IUPAC3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide
SMILESC[C@H](Cc1cnccn1)NC(=O)c1cccc(-c2nc(N(C)C)n[nH]2)c1
InChIInChI=1S/C18H21N7O/c1-12(9-15-11-19-7-8-20-15)21-17(26)14-6-4-5-13(10-14)16-22-18(24-23-16)25(2)3/h4-8,10-12H,9H2,1-3H3,(H,21,26)(H,22,23,24)/t12-/m1/s1
InChIKeyLHQXAVUVZRVHMS-GFCCVEGCSA-N
MW351.41 g/mol
LogP1.69
Rot. Bonds6

About 3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide

3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide (PubChem CID 125160027) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide
PubChem CID125160027
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide
SMILESC[C@H](Cc1cnccn1)NC(=O)c1cccc(-c2nc(N(C)C)n[nH]2)c1
InChIInChI=1S/C18H21N7O/c1-12(9-15-11-19-7-8-20-15)21-17(26)14-6-4-5-13(10-14)16-22-18(24-23-16)25(2)3/h4-8,10-12H,9H2,1-3H3,(H,21,26)(H,22,23,24)/t12-/m1/s1
InChIKeyLHQXAVUVZRVHMS-GFCCVEGCSA-N
XLogP1.69
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide?
The IUPAC name of 3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide (CID 125160027) is 3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for 3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide?
The canonical SMILES for 3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide is C[C@H](Cc1cnccn1)NC(=O)c1cccc(-c2nc(N(C)C)n[nH]2)c1.
What is the InChIKey of 3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide?
The InChIKey is LHQXAVUVZRVHMS-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N7O/c1-12(9-15-11-19-7-8-20-15)21-17(26)14-6-4-5-13(10-14)16-22-18(24-23-16)25(2)3/h4-8,10-12H,9H2,1-3H3,(H,21,26)(H,22,23,24)/t12-/m1/s1.
What are the key properties of 3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide?
3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide has a molecular weight of 351.41 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 125160027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).