1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone

C20H22N6O — CID 168970114

IUPAC1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCNCC2)c1
InChIInChI=1S/C20H22N6O/c1-14(27)16-3-2-4-17(13-16)24-20(7-11-22-12-8-20)19-23-18(25-26-19)15-5-9-21-10-6-15/h2-6,9-10,13,22,24H,7-8,11-12H2,1H3,(H,23,25,26)
InChIKeyNWINYTBZIDABQQ-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.76
Rot. Bonds5

About 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone

1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone (PubChem CID 168970114) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone
PubChem CID168970114
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCNCC2)c1
InChIInChI=1S/C20H22N6O/c1-14(27)16-3-2-4-17(13-16)24-20(7-11-22-12-8-20)19-23-18(25-26-19)15-5-9-21-10-6-15/h2-6,9-10,13,22,24H,7-8,11-12H2,1H3,(H,23,25,26)
InChIKeyNWINYTBZIDABQQ-UHFFFAOYSA-N
XLogP2.76
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

3-(((4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)amino)-N-(2-(trifluoromethyl)benzyl)benzamide
CID 11677079
N-Benzyl-3-({[5-(Pyridin-4-Yl)-4h-1,2,4-Triazol-3-Yl]methyl}amino)benzamide
CID 11494718
Benzamide, N-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-
CID 935059
N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide
CID 58102999
1-[3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]ethanone
CID 54767417
N-benzyl-3-[[3-(3-methyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]methylamino]benzamide
CID 137634374
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 137634439
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
N-[(2-chlorophenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 137650510

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone (CID 168970114) is 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCNCC2)c1.
What is the InChIKey of 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone?
The InChIKey is NWINYTBZIDABQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-14(27)16-3-2-4-17(13-16)24-20(7-11-22-12-8-20)19-23-18(25-26-19)15-5-9-21-10-6-15/h2-6,9-10,13,22,24H,7-8,11-12H2,1H3,(H,23,25,26).
What are the key properties of 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone?
1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone has a molecular weight of 362.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 168970114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).