N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide

C15H19FN4O3 — CID 90370484

IUPACN-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
SMILESCOc1cc(-n2c(CC(=O)NC(C)(C)C)n[nH]c2=O)ccc1F
InChIInChI=1S/C15H19FN4O3/c1-15(2,3)17-13(21)8-12-18-19-14(22)20(12)9-5-6-10(16)11(7-9)23-4/h5-7H,8H2,1-4H3,(H,17,21)(H,19,22)
InChIKeyGGNZODWYFDAYKF-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.17
Rot. Bonds4

About N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide

N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 90370484) has the molecular formula C15H19FN4O3 and a molecular weight of 322.34 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID90370484
Molecular FormulaC15H19FN4O3
Molecular Weight322.34 g/mol
Exact Mass322.14
IUPAC NameN-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
SMILESCOc1cc(-n2c(CC(=O)NC(C)(C)C)n[nH]c2=O)ccc1F
InChIInChI=1S/C15H19FN4O3/c1-15(2,3)17-13(21)8-12-18-19-14(22)20(12)9-5-6-10(16)11(7-9)23-4/h5-7H,8H2,1-4H3,(H,17,21)(H,19,22)
InChIKeyGGNZODWYFDAYKF-UHFFFAOYSA-N
XLogP1.17
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide (CID 90370484) is N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide is COc1cc(-n2c(CC(=O)NC(C)(C)C)n[nH]c2=O)ccc1F.
What is the InChIKey of N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is GGNZODWYFDAYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O3/c1-15(2,3)17-13(21)8-12-18-19-14(22)20(12)9-5-6-10(16)11(7-9)23-4/h5-7H,8H2,1-4H3,(H,17,21)(H,19,22).
What are the key properties of N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide?
N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 322.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 90370484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).