[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

C21H22FN5O — CID 42591846

IUPAC[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4F)nn3)CC2)cc1
InChIInChI=1S/C21H22FN5O/c1-16-6-8-18(9-7-16)25-10-12-26(13-11-25)21(28)20-15-27(24-23-20)14-17-4-2-3-5-19(17)22/h2-9,15H,10-14H2,1H3
InChIKeyPXMZPESPUCUNFI-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.74
Rot. Bonds4

About [1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 42591846) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID42591846
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4F)nn3)CC2)cc1
InChIInChI=1S/C21H22FN5O/c1-16-6-8-18(9-7-16)25-10-12-26(13-11-25)21(28)20-15-27(24-23-20)14-17-4-2-3-5-19(17)22/h2-9,15H,10-14H2,1H3
InChIKeyPXMZPESPUCUNFI-UHFFFAOYSA-N
XLogP2.74
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate
CID 42522778
1-[(2-fluorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 25449687
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25367921
(4-phenylpiperazin-1-yl)-[1-[2-(4-phenylpiperazin-1-yl)ethyl]triazol-4-yl]methanone;hydrochloride
CID 142648065
[1-(cyclohexylmethyl)triazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 24791999
1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine
CID 155804076
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 45246582
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 26392890
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]triazol-4-yl]methanone
CID 129356166
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 28634915
[2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46051863

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 42591846) is [1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4F)nn3)CC2)cc1.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is PXMZPESPUCUNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-16-6-8-18(9-7-16)25-10-12-26(13-11-25)21(28)20-15-27(24-23-20)14-17-4-2-3-5-19(17)22/h2-9,15H,10-14H2,1H3.
What are the key properties of [1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 379.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42591846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).