[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C22H25N5O — CID 46394814

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(Cn4cncn4)cc3)CC2)c1C
InChIInChI=1S/C22H25N5O/c1-17-4-3-5-21(18(17)2)25-10-12-26(13-11-25)22(28)20-8-6-19(7-9-20)14-27-16-23-15-24-27/h3-9,15-16H,10-14H2,1-2H3
InChIKeyXDOLEHBQLUCIHA-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.91
Rot. Bonds4

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 46394814) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID46394814
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(Cn4cncn4)cc3)CC2)c1C
InChIInChI=1S/C22H25N5O/c1-17-4-3-5-21(18(17)2)25-10-12-26(13-11-25)22(28)20-8-6-19(7-9-20)14-27-16-23-15-24-27/h3-9,15-16H,10-14H2,1-2H3
InChIKeyXDOLEHBQLUCIHA-UHFFFAOYSA-N
XLogP2.91
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
(4-methylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 24615697
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide
CID 100774007
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 42031790
N-butan-2-yl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzamide
CID 109044078
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46969927

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 46394814) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(Cn4cncn4)cc3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is XDOLEHBQLUCIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-17-4-3-5-21(18(17)2)25-10-12-26(13-11-25)22(28)20-8-6-19(7-9-20)14-27-16-23-15-24-27/h3-9,15-16H,10-14H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 375.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 46394814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).