ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate

C16H19FN4O4 — CID 169400231

IUPACethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19FN4O4/c1-5-24-14(22)13-12(19-21-20-13)10-8-9(17)6-7-11(10)18-15(23)25-16(2,3)4/h6-8H,5H2,1-4H3,(H,18,23)(H,19,20,21)
InChIKeyBSFLAFQTYTYKBY-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.13
Rot. Bonds4

About ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400231) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate
PubChem CID169400231
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Nameethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19FN4O4/c1-5-24-14(22)13-12(19-21-20-13)10-8-9(17)6-7-11(10)18-15(23)25-16(2,3)4/h6-8H,5H2,1-4H3,(H,18,23)(H,19,20,21)
InChIKeyBSFLAFQTYTYKBY-UHFFFAOYSA-N
XLogP3.13
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400127
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-(2-bromo-5-fluoro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401409
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399760
ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate
CID 169399756
ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399648

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate (CID 169400231) is ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is BSFLAFQTYTYKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4/c1-5-24-14(22)13-12(19-21-20-13)10-8-9(17)6-7-11(10)18-15(23)25-16(2,3)4/h6-8H,5H2,1-4H3,(H,18,23)(H,19,20,21).
What are the key properties of ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 350.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).