2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

C12H20N4O — CID 126750372

IUPAC2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(n2cncn2)CC1
InChIInChI=1S/C12H20N4O/c1-12(2,3)11(17)15-6-4-10(5-7-15)16-9-13-8-14-16/h8-10H,4-7H2,1-3H3
InChIKeyXCASYFPMMUZBDP-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.49
Rot. Bonds1

About 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 126750372) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID126750372
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(n2cncn2)CC1
InChIInChI=1S/C12H20N4O/c1-12(2,3)11(17)15-6-4-10(5-7-15)16-9-13-8-14-16/h8-10H,4-7H2,1-3H3
InChIKeyXCASYFPMMUZBDP-UHFFFAOYSA-N
XLogP1.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-piperidin-1-ylethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 45893430
1-(4-Propan-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53500648
1-(4-Acetylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53525550
1-[2-[2-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 53610678
1-[3-[3-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 53619246
1-[3-[2-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 56780658
1-(4-Methylpiperazin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 53517419
1-Pyrrolidin-1-yl-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 56781102
1-(2,4-Dimethylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 71877432
(2S)-N-cyclopropyl-2-methyl-N-(3-methylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 164635860
N-piperidin-4-yl-3-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 43603378
4,4-difluoro-1-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine
CID 131912980

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (CID 126750372) is 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCC(n2cncn2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is XCASYFPMMUZBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-12(2,3)11(17)15-6-4-10(5-7-15)16-9-13-8-14-16/h8-10H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 236.32 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 126750372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).