N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine

C15H14BrN5O — CID 18778303

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnc(NCc2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C15H14BrN5O/c1-2-9-21-19-15(18-20-21)17-10-13-7-8-14(22-13)11-3-5-12(16)6-4-11/h2-8H,1,9-10H2,(H,17,19)
InChIKeyUNUKDFUXAFPPMZ-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.49
Rot. Bonds6

About N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine (PubChem CID 18778303) has the molecular formula C15H14BrN5O and a molecular weight of 360.22 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine
PubChem CID18778303
Molecular FormulaC15H14BrN5O
Molecular Weight360.22 g/mol
Exact Mass359.04
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnc(NCc2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C15H14BrN5O/c1-2-9-21-19-15(18-20-21)17-10-13-7-8-14(22-13)11-3-5-12(16)6-4-11/h2-8H,1,9-10H2,(H,17,19)
InChIKeyUNUKDFUXAFPPMZ-UHFFFAOYSA-N
XLogP3.49
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine (CID 18778303) is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine is C=CCn1nnc(NCc2ccc(-c3ccc(Br)cc3)o2)n1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine?
The InChIKey is UNUKDFUXAFPPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O/c1-2-9-21-19-15(18-20-21)17-10-13-7-8-14(22-13)11-3-5-12(16)6-4-11/h2-8H,1,9-10H2,(H,17,19).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine?
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine has a molecular weight of 360.22 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-prop-2-enyltetrazol-5-amine is sourced from PubChem (CID 18778303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).