N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine

C16H14BrN5 — CID 2801852

IUPACN-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine
SMILESBrc1ccc(-n2nnnc2C=CNCc2ccccc2)cc1
InChIInChI=1S/C16H14BrN5/c17-14-6-8-15(9-7-14)22-16(19-20-21-22)10-11-18-12-13-4-2-1-3-5-13/h1-11,18H,12H2
InChIKeyPBVHEJMNFVRXHX-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.19
Rot. Bonds5

About N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine

N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine (PubChem CID 2801852) has the molecular formula C16H14BrN5 and a molecular weight of 356.23 g/mol. Its IUPAC name is N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine.

Molecular Properties

Compound NameN-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine
PubChem CID2801852
Molecular FormulaC16H14BrN5
Molecular Weight356.23 g/mol
Exact Mass355.04
IUPAC NameN-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine
SMILESBrc1ccc(-n2nnnc2C=CNCc2ccccc2)cc1
InChIInChI=1S/C16H14BrN5/c17-14-6-8-15(9-7-14)22-16(19-20-21-22)10-11-18-12-13-4-2-1-3-5-13/h1-11,18H,12H2
InChIKeyPBVHEJMNFVRXHX-UHFFFAOYSA-N
XLogP3.19
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine?
The IUPAC name of N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine (CID 2801852) is N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine.
What is the SMILES notation for N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine?
The canonical SMILES for N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine is Brc1ccc(-n2nnnc2C=CNCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine?
The InChIKey is PBVHEJMNFVRXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5/c17-14-6-8-15(9-7-14)22-16(19-20-21-22)10-11-18-12-13-4-2-1-3-5-13/h1-11,18H,12H2.
What are the key properties of N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine?
N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine has a molecular weight of 356.23 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine is sourced from PubChem (CID 2801852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).