5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine

C14H13BrN6 — CID 61377965

IUPAC5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nnnn2Cc2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrN6/c15-11-3-1-9(2-4-11)8-21-14(18-19-20-21)10-5-12(16)7-13(17)6-10/h1-7H,8,16-17H2
InChIKeyJLJNJSHPLQPJMQ-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.32
Rot. Bonds3

About 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine

5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine (PubChem CID 61377965) has the molecular formula C14H13BrN6 and a molecular weight of 345.20 g/mol. Its IUPAC name is 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine
PubChem CID61377965
Molecular FormulaC14H13BrN6
Molecular Weight345.20 g/mol
Exact Mass344.04
IUPAC Name5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nnnn2Cc2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrN6/c15-11-3-1-9(2-4-11)8-21-14(18-19-20-21)10-5-12(16)7-13(17)6-10/h1-7H,8,16-17H2
InChIKeyJLJNJSHPLQPJMQ-UHFFFAOYSA-N
XLogP2.32
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine (CID 61377965) is 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine is Nc1cc(N)cc(-c2nnnn2Cc2ccc(Br)cc2)c1.
What is the InChIKey of 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine?
The InChIKey is JLJNJSHPLQPJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6/c15-11-3-1-9(2-4-11)8-21-14(18-19-20-21)10-5-12(16)7-13(17)6-10/h1-7H,8,16-17H2.
What are the key properties of 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine?
5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine has a molecular weight of 345.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 61377965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).