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

C19H17FN4O3 — CID 51253407

IUPACbenzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate
SMILESCc1nc(C(=O)NCC(=O)OCc2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3/c1-13-22-18(23-24(13)16-9-7-15(20)8-10-16)19(26)21-11-17(25)27-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,26)
InChIKeyPWISDNOCXFXNGN-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.19
Rot. Bonds6

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

benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate (PubChem CID 51253407) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate
PubChem CID51253407
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Namebenzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate
SMILESCc1nc(C(=O)NCC(=O)OCc2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3/c1-13-22-18(23-24(13)16-9-7-15(20)8-10-16)19(26)21-11-17(25)27-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,26)
InChIKeyPWISDNOCXFXNGN-UHFFFAOYSA-N
XLogP2.19
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate (CID 51253407) is benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate is Cc1nc(C(=O)NCC(=O)OCc2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate?
The InChIKey is PWISDNOCXFXNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-13-22-18(23-24(13)16-9-7-15(20)8-10-16)19(26)21-11-17(25)27-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,26).
What are the key properties of benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate?
benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate has a molecular weight of 368.37 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]acetate is sourced from PubChem (CID 51253407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).