[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone

C15H19N5O — CID 124590395

IUPAC[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2cccc(-n3cncn3)c2)C[C@H](C)N1
InChIInChI=1S/C15H19N5O/c1-11-7-19(8-12(2)18-11)15(21)13-4-3-5-14(6-13)20-10-16-9-17-20/h3-6,9-12,18H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyUNJDCYFWAJLGHH-RYUDHWBXSA-N
MW285.35 g/mol
LogP1.09
Rot. Bonds2

About [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone

[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 124590395) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID124590395
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2cccc(-n3cncn3)c2)C[C@H](C)N1
InChIInChI=1S/C15H19N5O/c1-11-7-19(8-12(2)18-11)15(21)13-4-3-5-14(6-13)20-10-16-9-17-20/h3-6,9-12,18H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyUNJDCYFWAJLGHH-RYUDHWBXSA-N
XLogP1.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 119418188
[(3R)-3-(methylamino)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124587828
3-(3,5-dimethylpiperazine-1-carbonyl)benzamide;hydrochloride
CID 119564571
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one
CID 124590622
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
[(2R,5S)-5-methyl-2-phenylmorpholin-4-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 96551221
(3,5-dimethylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 63874051
[(3R)-3-methylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 166233275
(3aS,6aR)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683858
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 166294695
N-piperidin-4-yl-N-propyl-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119825937

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone (CID 124590395) is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone is C[C@H]1CN(C(=O)c2cccc(-n3cncn3)c2)C[C@H](C)N1.
What is the InChIKey of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is UNJDCYFWAJLGHH-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19N5O/c1-11-7-19(8-12(2)18-11)15(21)13-4-3-5-14(6-13)20-10-16-9-17-20/h3-6,9-12,18H,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 285.35 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 124590395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).