N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine

C16H17BrN6O — CID 2815388

IUPACN-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine
SMILESCC(C)(C)c1cc(NC=Cc2nnnn2-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H17BrN6O/c1-16(2,3)13-10-14(20-24-13)18-9-8-15-19-21-22-23(15)12-6-4-11(17)5-7-12/h4-10H,1-3H3,(H,18,20)
InChIKeyRDXAJBFDEKBWFD-UHFFFAOYSA-N
MW389.26 g/mol
LogP3.79
Rot. Bonds4

About N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine

N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine (PubChem CID 2815388) has the molecular formula C16H17BrN6O and a molecular weight of 389.26 g/mol. Its IUPAC name is N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine
PubChem CID2815388
Molecular FormulaC16H17BrN6O
Molecular Weight389.26 g/mol
Exact Mass388.06
IUPAC NameN-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine
SMILESCC(C)(C)c1cc(NC=Cc2nnnn2-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H17BrN6O/c1-16(2,3)13-10-14(20-24-13)18-9-8-15-19-21-22-23(15)12-6-4-11(17)5-7-12/h4-10H,1-3H3,(H,18,20)
InChIKeyRDXAJBFDEKBWFD-UHFFFAOYSA-N
XLogP3.79
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine?
The IUPAC name of N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine (CID 2815388) is N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine.
What is the SMILES notation for N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine?
The canonical SMILES for N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine is CC(C)(C)c1cc(NC=Cc2nnnn2-c2ccc(Br)cc2)no1.
What is the InChIKey of N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine?
The InChIKey is RDXAJBFDEKBWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O/c1-16(2,3)13-10-14(20-24-13)18-9-8-15-19-21-22-23(15)12-6-4-11(17)5-7-12/h4-10H,1-3H3,(H,18,20).
What are the key properties of N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine?
N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine has a molecular weight of 389.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-5-tert-butyl-1,2-oxazol-3-amine is sourced from PubChem (CID 2815388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).