benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate

C21H21FN4O3 — CID 167115986

IUPACbenzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCc1nnc(C)n1-c1cc(F)cc(C(=O)NCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H21FN4O3/c1-14-24-25-15(2)26(14)19-11-17(10-18(22)12-19)21(28)23-9-8-20(27)29-13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,28)
InChIKeyWIFRTZXAIQYMPK-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.89
Rot. Bonds7

About benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate

benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate (PubChem CID 167115986) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate
PubChem CID167115986
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Namebenzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCc1nnc(C)n1-c1cc(F)cc(C(=O)NCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H21FN4O3/c1-14-24-25-15(2)26(14)19-11-17(10-18(22)12-19)21(28)23-9-8-20(27)29-13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,28)
InChIKeyWIFRTZXAIQYMPK-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate (CID 167115986) is benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate is Cc1nnc(C)n1-c1cc(F)cc(C(=O)NCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The InChIKey is WIFRTZXAIQYMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-14-24-25-15(2)26(14)19-11-17(10-18(22)12-19)21(28)23-9-8-20(27)29-13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,28).
What are the key properties of benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate has a molecular weight of 396.42 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-fluorobenzoyl]amino]propanoate is sourced from PubChem (CID 167115986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).