tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate

C23H27BrN4O4 — CID 59175705

IUPACtert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCOc1ccccc1)CCn1ncn(-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C23H27BrN4O4/c1-23(2,3)32-22(30)26(15-16-31-20-7-5-4-6-8-20)13-14-28-21(29)27(17-25-28)19-11-9-18(24)10-12-19/h4-12,17H,13-16H2,1-3H3
InChIKeyFKDSJZWZOHSXFZ-UHFFFAOYSA-N
MW503.40 g/mol
LogP4.11
Rot. Bonds8

About tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate

tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate (PubChem CID 59175705) has the molecular formula C23H27BrN4O4 and a molecular weight of 503.40 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate
PubChem CID59175705
Molecular FormulaC23H27BrN4O4
Molecular Weight503.40 g/mol
Exact Mass502.12
IUPAC Nametert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCOc1ccccc1)CCn1ncn(-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C23H27BrN4O4/c1-23(2,3)32-22(30)26(15-16-31-20-7-5-4-6-8-20)13-14-28-21(29)27(17-25-28)19-11-9-18(24)10-12-19/h4-12,17H,13-16H2,1-3H3
InChIKeyFKDSJZWZOHSXFZ-UHFFFAOYSA-N
XLogP4.11
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate (CID 59175705) is tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate is CC(C)(C)OC(=O)N(CCOc1ccccc1)CCn1ncn(-c2ccc(Br)cc2)c1=O.
What is the InChIKey of tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate?
The InChIKey is FKDSJZWZOHSXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O4/c1-23(2,3)32-22(30)26(15-16-31-20-7-5-4-6-8-20)13-14-28-21(29)27(17-25-28)19-11-9-18(24)10-12-19/h4-12,17H,13-16H2,1-3H3.
What are the key properties of tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate?
tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate has a molecular weight of 503.40 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate is sourced from PubChem (CID 59175705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).