1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone

C20H27N5O2 — CID 70783500

IUPAC1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2CCCC(c3nnc(CN(C)C)n3C)C2)c1
InChIInChI=1S/C20H27N5O2/c1-14(26)15-7-5-8-16(11-15)20(27)25-10-6-9-17(12-25)19-22-21-18(24(19)4)13-23(2)3/h5,7-8,11,17H,6,9-10,12-13H2,1-4H3
InChIKeyJALUBRAJJCNPJF-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.10
Rot. Bonds5

About 1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone

1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone (PubChem CID 70783500) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone
PubChem CID70783500
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2CCCC(c3nnc(CN(C)C)n3C)C2)c1
InChIInChI=1S/C20H27N5O2/c1-14(26)15-7-5-8-16(11-15)20(27)25-10-6-9-17(12-25)19-22-21-18(24(19)4)13-23(2)3/h5,7-8,11,17H,6,9-10,12-13H2,1-4H3
InChIKeyJALUBRAJJCNPJF-UHFFFAOYSA-N
XLogP2.10
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,1,3-benzoxadiazol-5-yl-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894834
2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894833
(2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95875635
[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 70735262
[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 95872332
[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 70713709
cyclopropyl-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70752240
3H-benzimidazol-5-yl-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70773877
[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 70736537
5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid
CID 169416979
(3-fluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97188048
N,N-dimethyl-1-[4-methyl-5-[(3S)-1-pyridin-4-ylpiperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
CID 95867068

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone (CID 70783500) is 1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone is CC(=O)c1cccc(C(=O)N2CCCC(c3nnc(CN(C)C)n3C)C2)c1.
What is the InChIKey of 1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone?
The InChIKey is JALUBRAJJCNPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-14(26)15-7-5-8-16(11-15)20(27)25-10-6-9-17(12-25)19-22-21-18(24(19)4)13-23(2)3/h5,7-8,11,17H,6,9-10,12-13H2,1-4H3.
What are the key properties of 1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone?
1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 70783500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).