N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine

C12H12BrN5OS — CID 62567182

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine
SMILESBrc1csc(CNCCn2nnc(-c3ccco3)n2)c1
InChIInChI=1S/C12H12BrN5OS/c13-9-6-10(20-8-9)7-14-3-4-18-16-12(15-17-18)11-2-1-5-19-11/h1-2,5-6,8,14H,3-4,7H2
InChIKeyXGTOLNQWMDYAFJ-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.55
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine (PubChem CID 62567182) has the molecular formula C12H12BrN5OS and a molecular weight of 354.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine
PubChem CID62567182
Molecular FormulaC12H12BrN5OS
Molecular Weight354.23 g/mol
Exact Mass352.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine
SMILESBrc1csc(CNCCn2nnc(-c3ccco3)n2)c1
InChIInChI=1S/C12H12BrN5OS/c13-9-6-10(20-8-9)7-14-3-4-18-16-12(15-17-18)11-2-1-5-19-11/h1-2,5-6,8,14H,3-4,7H2
InChIKeyXGTOLNQWMDYAFJ-UHFFFAOYSA-N
XLogP2.55
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine (CID 62567182) is N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine is Brc1csc(CNCCn2nnc(-c3ccco3)n2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine?
The InChIKey is XGTOLNQWMDYAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5OS/c13-9-6-10(20-8-9)7-14-3-4-18-16-12(15-17-18)11-2-1-5-19-11/h1-2,5-6,8,14H,3-4,7H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine has a molecular weight of 354.23 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-[5-(furan-2-yl)tetrazol-2-yl]ethanamine is sourced from PubChem (CID 62567182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).