tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate

C15H19FN4O3 — CID 169041652

IUPACtert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCn1nc(CNC(=O)OC(C)(C)C)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C15H19FN4O3/c1-15(2,3)23-13(21)17-9-12-18-19(4)14(22)20(12)11-7-5-6-10(16)8-11/h5-8H,9H2,1-4H3,(H,17,21)
InChIKeySELUWTGTYORUDL-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.73
Rot. Bonds3

About tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate

tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 169041652) has the molecular formula C15H19FN4O3 and a molecular weight of 322.34 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate
PubChem CID169041652
Molecular FormulaC15H19FN4O3
Molecular Weight322.34 g/mol
Exact Mass322.14
IUPAC Nametert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCn1nc(CNC(=O)OC(C)(C)C)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C15H19FN4O3/c1-15(2,3)23-13(21)17-9-12-18-19(4)14(22)20(12)11-7-5-6-10(16)8-11/h5-8H,9H2,1-4H3,(H,17,21)
InChIKeySELUWTGTYORUDL-UHFFFAOYSA-N
XLogP1.73
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate (CID 169041652) is tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate is Cn1nc(CNC(=O)OC(C)(C)C)n(-c2cccc(F)c2)c1=O.
What is the InChIKey of tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate?
The InChIKey is SELUWTGTYORUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O3/c1-15(2,3)23-13(21)17-9-12-18-19(4)14(22)20(12)11-7-5-6-10(16)8-11/h5-8H,9H2,1-4H3,(H,17,21).
What are the key properties of tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate?
tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 322.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 169041652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).