benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C25H23FN4O2S — CID 1145734

IUPACbenzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H23FN4O2S/c26-21-11-13-22(14-12-21)27-15-23-28-29-25(30(23)16-19-7-3-1-4-8-19)33-18-24(31)32-17-20-9-5-2-6-10-20/h1-14,27H,15-18H2
InChIKeyPYMPUUDYNZZINL-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.91
Rot. Bonds10

About benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1145734) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1145734
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC Namebenzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H23FN4O2S/c26-21-11-13-22(14-12-21)27-15-23-28-29-25(30(23)16-19-7-3-1-4-8-19)33-18-24(31)32-17-20-9-5-2-6-10-20/h1-14,27H,15-18H2
InChIKeyPYMPUUDYNZZINL-UHFFFAOYSA-N
XLogP4.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate 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-benzyl-2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168576
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1132393
2-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 3168117
cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 28694878
4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione
CID 864348
N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7988763
methyl 2-[[5-[(3-chloroanilino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3168805
N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132406
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 32578079

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1145734) is benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is PYMPUUDYNZZINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c26-21-11-13-22(14-12-21)27-15-23-28-29-25(30(23)16-19-7-3-1-4-8-19)33-18-24(31)32-17-20-9-5-2-6-10-20/h1-14,27H,15-18H2.
What are the key properties of benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 462.55 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1145734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).