[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone

C14H25N5O — CID 124589213

IUPAC[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
SMILESCC(C)CCn1cc(C(=O)N2C[C@@H](C)N[C@@H](C)C2)nn1
InChIInChI=1S/C14H25N5O/c1-10(2)5-6-19-9-13(16-17-19)14(20)18-7-11(3)15-12(4)8-18/h9-12,15H,5-8H2,1-4H3/t11-,12+
InChIKeyIOWMBPRHGAHSFH-TXEJJXNPSA-N
MW279.39 g/mol
LogP1.15
Rot. Bonds4

About [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone

[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone (PubChem CID 124589213) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
PubChem CID124589213
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
SMILESCC(C)CCn1cc(C(=O)N2C[C@@H](C)N[C@@H](C)C2)nn1
InChIInChI=1S/C14H25N5O/c1-10(2)5-6-19-9-13(16-17-19)14(20)18-7-11(3)15-12(4)8-18/h9-12,15H,5-8H2,1-4H3/t11-,12+
InChIKeyIOWMBPRHGAHSFH-TXEJJXNPSA-N
XLogP1.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589215
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119635325
1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354717
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119483631
[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470313
2-[1-[1-(2-aminoethyl)triazole-4-carbonyl]azetidin-3-yl]propanoic acid
CID 116682183
[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124860569
[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 97080819
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 128983112
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119434773
(3,5-dimethylpiperazin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 20703295
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119648925

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
The IUPAC name of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone (CID 124589213) is [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
The canonical SMILES for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone is CC(C)CCn1cc(C(=O)N2C[C@@H](C)N[C@@H](C)C2)nn1.
What is the InChIKey of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
The InChIKey is IOWMBPRHGAHSFH-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H25N5O/c1-10(2)5-6-19-9-13(16-17-19)14(20)18-7-11(3)15-12(4)8-18/h9-12,15H,5-8H2,1-4H3/t11-,12+.
What are the key properties of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone has a molecular weight of 279.39 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone is sourced from PubChem (CID 124589213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).