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

C13H12BrN5O — CID 18778298

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine
SMILESCn1nnc(NCc2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C13H12BrN5O/c1-19-17-13(16-18-19)15-8-11-6-7-12(20-11)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3,(H,15,17)
InChIKeyDLDZKAFVYNLKDY-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.84
Rot. Bonds4

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

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine (PubChem CID 18778298) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine
PubChem CID18778298
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine
SMILESCn1nnc(NCc2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C13H12BrN5O/c1-19-17-13(16-18-19)15-8-11-6-7-12(20-11)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3,(H,15,17)
InChIKeyDLDZKAFVYNLKDY-UHFFFAOYSA-N
XLogP2.84
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine (CID 18778298) is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine is Cn1nnc(NCc2ccc(-c3ccc(Br)cc3)o2)n1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is DLDZKAFVYNLKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c1-19-17-13(16-18-19)15-8-11-6-7-12(20-11)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3,(H,15,17).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine?
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 334.18 g/mol, XLogP of 2.84, 4 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-methyltetrazol-5-amine is sourced from PubChem (CID 18778298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).