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

C21H23N5O — CID 24615816

IUPAC[4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(Cn4cncn4)cc3)CC2)c1
InChIInChI=1S/C21H23N5O/c1-17-3-2-4-20(13-17)24-9-11-25(12-10-24)21(27)19-7-5-18(6-8-19)14-26-16-22-15-23-26/h2-8,13,15-16H,9-12,14H2,1H3
InChIKeyJSRNNPAVABIELA-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.60
Rot. Bonds4

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

[4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 24615816) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is [4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID24615816
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name[4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(Cn4cncn4)cc3)CC2)c1
InChIInChI=1S/C21H23N5O/c1-17-3-2-4-20(13-17)24-9-11-25(12-10-24)21(27)19-7-5-18(6-8-19)14-26-16-22-15-23-26/h2-8,13,15-16H,9-12,14H2,1H3
InChIKeyJSRNNPAVABIELA-UHFFFAOYSA-N
XLogP2.60
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Benzoyl-2-methyl-piperazin-1-yl)-2-(4-[1,2,4]triazol-1-yl-phenyl)-ethane-1,2-dione
CID 24994153
1-(diphenylmethyl)-4-[4-(1H-tetrazol-1-yl)benzoyl]piperazine
CID 2355819
3-(1,2,4-Triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 24791793
N-[1-(4-isobutylbenzyl)-3-piperidyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 24792032
[3-(4-Fluoroanilino)piperidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 24793930
N-(3,4-difluorophenyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinamine
CID 24819549
4-(dimethylamino)-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 13588891
4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
CID 70221056
(Z)-1-(4-fluoro-2-piperidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 76328205
N-(4-Methyl-benzyl)-3-tetrazol-1-yl-benzamide
CID 644843
(4-Methyl-piperidin-1-yl)-(4-tetrazol-1-yl-phenyl)-methanone
CID 864769
4-methyl-N'-[4-(phenylamino)-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl]benzohydrazide
CID 1006627

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 24615816) is [4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(Cn4cncn4)cc3)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is JSRNNPAVABIELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-17-3-2-4-20(13-17)24-9-11-25(12-10-24)21(27)19-7-5-18(6-8-19)14-26-16-22-15-23-26/h2-8,13,15-16H,9-12,14H2,1H3.
What are the key properties of [4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 361.45 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 24615816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).