benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate

C21H21FN4O3 — CID 91643398

IUPACbenzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate
SMILESCC(C)c1nc(C(=O)NCC(=O)OCc2ccccc2)nn1-c1ccccc1F
InChIInChI=1S/C21H21FN4O3/c1-14(2)20-24-19(25-26(20)17-11-7-6-10-16(17)22)21(28)23-12-18(27)29-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,28)
InChIKeyMBLDLJRJSJIENU-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.00
Rot. Bonds7

About benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate

benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate (PubChem CID 91643398) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate
PubChem CID91643398
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Namebenzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate
SMILESCC(C)c1nc(C(=O)NCC(=O)OCc2ccccc2)nn1-c1ccccc1F
InChIInChI=1S/C21H21FN4O3/c1-14(2)20-24-19(25-26(20)17-11-7-6-10-16(17)22)21(28)23-12-18(27)29-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,28)
InChIKeyMBLDLJRJSJIENU-UHFFFAOYSA-N
XLogP3.00
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate (CID 91643398) is benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate is CC(C)c1nc(C(=O)NCC(=O)OCc2ccccc2)nn1-c1ccccc1F.
What is the InChIKey of benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate?
The InChIKey is MBLDLJRJSJIENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-14(2)20-24-19(25-26(20)17-11-7-6-10-16(17)22)21(28)23-12-18(27)29-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,28).
What are the key properties of benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate?
benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate has a molecular weight of 396.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]acetate is sourced from PubChem (CID 91643398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).