ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

C18H16FN3O2 — CID 157020899

IUPACethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2cc(-c3ccccc3)ccc2F)n1
InChIInChI=1S/C18H16FN3O2/c1-2-24-18(23)17-20-16(21-22-17)11-14-10-13(8-9-15(14)19)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,20,21,22)
InChIKeyKYOVBTCSESRMIL-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.38
Rot. Bonds5

About ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 157020899) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID157020899
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Nameethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2cc(-c3ccccc3)ccc2F)n1
InChIInChI=1S/C18H16FN3O2/c1-2-24-18(23)17-20-16(21-22-17)11-14-10-13(8-9-15(14)19)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,20,21,22)
InChIKeyKYOVBTCSESRMIL-UHFFFAOYSA-N
XLogP3.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559
5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 135313832
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349
ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 10513155
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
ethyl 4,6-diphenyl-1,3,5-triazine-2-carboxylate
CID 555559
2-(2-fluoro-5-phenylphenyl)acetic acid
CID 46314800
ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate
CID 66288828
ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate
CID 123878643
5-[(5-cyclopropyl-2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 175824924
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate
CID 116903632

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (CID 157020899) is ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(Cc2cc(-c3ccccc3)ccc2F)n1.
What is the InChIKey of ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is KYOVBTCSESRMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-2-24-18(23)17-20-16(21-22-17)11-14-10-13(8-9-15(14)19)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,20,21,22).
What are the key properties of ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 157020899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).