[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone

C21H28N4O2 — CID 175893929

IUPAC[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone
SMILESCc1cc(C)c(-c2n[nH]c(CC3CCOC3)n2)cc1C(=O)N1CCCCC1
InChIInChI=1S/C21H28N4O2/c1-14-10-15(2)18(21(26)25-7-4-3-5-8-25)12-17(14)20-22-19(23-24-20)11-16-6-9-27-13-16/h10,12,16H,3-9,11,13H2,1-2H3,(H,22,23,24)
InChIKeyPXEFRBIBBWAEFM-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.29
Rot. Bonds4

About [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone

[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 175893929) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID175893929
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone
SMILESCc1cc(C)c(-c2n[nH]c(CC3CCOC3)n2)cc1C(=O)N1CCCCC1
InChIInChI=1S/C21H28N4O2/c1-14-10-15(2)18(21(26)25-7-4-3-5-8-25)12-17(14)20-22-19(23-24-20)11-16-6-9-27-13-16/h10,12,16H,3-9,11,13H2,1-2H3,(H,22,23,24)
InChIKeyPXEFRBIBBWAEFM-UHFFFAOYSA-N
XLogP3.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

(5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120647602
(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 71977422
[5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133335857
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 155998395
2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 175864422
[3-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 103988254
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809344
[2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone
CID 148598739
3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 72858134
1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137340675
7-methyl-1-(oxan-4-ylmethyl)-8-(4-propylpiperazine-1-carbonyl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505596

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone (CID 175893929) is [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone is Cc1cc(C)c(-c2n[nH]c(CC3CCOC3)n2)cc1C(=O)N1CCCCC1.
What is the InChIKey of [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is PXEFRBIBBWAEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-10-15(2)18(21(26)25-7-4-3-5-8-25)12-17(14)20-22-19(23-24-20)11-16-6-9-27-13-16/h10,12,16H,3-9,11,13H2,1-2H3,(H,22,23,24).
What are the key properties of [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone?
[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 368.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 175893929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).