(4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone

C24H28FN5O2S — CID 83282224

IUPAC(4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccccc2CSc2nnc(COC)n2-c2ccccc2F)CC1
InChIInChI=1S/C24H28FN5O2S/c1-3-28-12-14-29(15-13-28)23(31)19-9-5-4-8-18(19)17-33-24-27-26-22(16-32-2)30(24)21-11-7-6-10-20(21)25/h4-11H,3,12-17H2,1-2H3
InChIKeyBEVKAGGDWXVNMA-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.62
Rot. Bonds8

About (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone

(4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone (PubChem CID 83282224) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
PubChem CID83282224
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name(4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccccc2CSc2nnc(COC)n2-c2ccccc2F)CC1
InChIInChI=1S/C24H28FN5O2S/c1-3-28-12-14-29(15-13-28)23(31)19-9-5-4-8-18(19)17-33-24-27-26-22(16-32-2)30(24)21-11-7-6-10-20(21)25/h4-11H,3,12-17H2,1-2H3
InChIKeyBEVKAGGDWXVNMA-UHFFFAOYSA-N
XLogP3.62
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
2-{4-Benzyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-morpholin-4-yl-ethanone
CID 654657
2-[[5-Benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1005871
6-({4-ethyl-5-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methoxy)-2-phenyl-3(2H)-pyridazinone
CID 1489321
2-fluoro-N-[4-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 2919698
2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2954595
2-fluoro-N-[1-(4-methyl-5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2977048
N-({5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylbenzamide
CID 4148392
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 155554213
2-({5-[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyethyl)acetamide
CID 3741095
2-fluoro-N-[3-(4-methyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 661319
2-Fluoro-n-{2-[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-methyl-4h-1,2,4-triazol-3-yl]ethyl}benzamide
CID 1252422

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone (CID 83282224) is (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone is CCN1CCN(C(=O)c2ccccc2CSc2nnc(COC)n2-c2ccccc2F)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The InChIKey is BEVKAGGDWXVNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c1-3-28-12-14-29(15-13-28)23(31)19-9-5-4-8-18(19)17-33-24-27-26-22(16-32-2)30(24)21-11-7-6-10-20(21)25/h4-11H,3,12-17H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
(4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone has a molecular weight of 469.59 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 83282224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).