2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C15H25N5O2 — CID 131910716

IUPAC2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C15H25N5O2/c1-13(10-20-12-16-11-17-20)15(21)19-6-4-18(5-7-19)14-2-8-22-9-3-14/h11-14H,2-10H2,1H3
InChIKeyUQQBDRDBZHDHHY-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.24
Rot. Bonds4

About 2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 131910716) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID131910716
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C15H25N5O2/c1-13(10-20-12-16-11-17-20)15(21)19-6-4-18(5-7-19)14-2-8-22-9-3-14/h11-14H,2-10H2,1H3
InChIKeyUQQBDRDBZHDHHY-UHFFFAOYSA-N
XLogP0.24
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51592036
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CID 7445057
(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445064
3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid
CID 56895516
2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110213702
(2R)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
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1-[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 131946077
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853
(2S)-1-morpholin-4-yl-2-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 100841194
1-[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110220020
(2R)-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95212754
(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 131910716) is 2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is CC(Cn1cncn1)C(=O)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is UQQBDRDBZHDHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-13(10-20-12-16-11-17-20)15(21)19-6-4-18(5-7-19)14-2-8-22-9-3-14/h11-14H,2-10H2,1H3.
What are the key properties of 2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 307.40 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 131910716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).