(1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C19H21N5O — CID 53192168

IUPAC(1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C19H21N5O/c1-23-11-6-10-16(23)19(25)24-12-5-9-15(13-24)18-20-17(21-22-18)14-7-3-2-4-8-14/h2-4,6-8,10-11,15H,5,9,12-13H2,1H3,(H,20,21,22)
InChIKeyLZQXWXDZLZWENM-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.83
Rot. Bonds3

About (1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

(1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 53192168) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID53192168
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name(1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C19H21N5O/c1-23-11-6-10-16(23)19(25)24-12-5-9-15(13-24)18-20-17(21-22-18)14-7-3-2-4-8-14/h2-4,6-8,10-11,15H,5,9,12-13H2,1H3,(H,20,21,22)
InChIKeyLZQXWXDZLZWENM-UHFFFAOYSA-N
XLogP2.83
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzyl-3-({[5-(Pyridin-4-Yl)-4h-1,2,4-Triazol-3-Yl]methyl}amino)benzamide
CID 11494718
GS-444217
CID 57504987
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide
CID 71288613
2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 134157628
N-[3-(1H-imidazol-1-yl)propyl]-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 650076
USRE48711, Example 184
CID 58103093
N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 134194661
N-benzyl-3-[[3-(3-methyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]methylamino]benzamide
CID 137634374
N-benzyl-N-methyl-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 137634643
N-benzyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 137642906
N-benzyl-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 137647477
N-phenyl-3-[[[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]amino]benzamide
CID 137649977

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 53192168) is (1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is Cn1cccc1C(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of (1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is LZQXWXDZLZWENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-23-11-6-10-16(23)19(25)24-12-5-9-15(13-24)18-20-17(21-22-18)14-7-3-2-4-8-14/h2-4,6-8,10-11,15H,5,9,12-13H2,1H3,(H,20,21,22).
What are the key properties of (1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 335.41 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53192168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).