tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate

C17H22N4O2 — CID 69490216

IUPACtert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C=CCCn2ccnn2)cc1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)19-15-9-7-14(8-10-15)6-4-5-12-21-13-11-18-20-21/h4,6-11,13H,5,12H2,1-3H3,(H,19,22)
InChIKeyOBUYETGTRLVWLU-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate

tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate (PubChem CID 69490216) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate
PubChem CID69490216
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C=CCCn2ccnn2)cc1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)19-15-9-7-14(8-10-15)6-4-5-12-21-13-11-18-20-21/h4,6-11,13H,5,12H2,1-3H3,(H,19,22)
InChIKeyOBUYETGTRLVWLU-UHFFFAOYSA-N
XLogP3.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate (CID 69490216) is tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C=CCCn2ccnn2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate?
The InChIKey is OBUYETGTRLVWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)19-15-9-7-14(8-10-15)6-4-5-12-21-13-11-18-20-21/h4,6-11,13H,5,12H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate?
tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate has a molecular weight of 314.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(triazol-1-yl)but-1-enyl]phenyl]carbamate is sourced from PubChem (CID 69490216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).