4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine

C16H17BrN4 — CID 104539055

IUPAC4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(-c2ccc3cc(Br)ccc3c2)nn1
InChIInChI=1S/C16H17BrN4/c17-14-6-4-13-10-16(7-5-12(13)9-14)21-11-15(19-20-21)3-1-2-8-18/h4-7,9-11H,1-3,8,18H2
InChIKeyAEMTZYZKLKYFMD-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.46
Rot. Bonds5

About 4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine

4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine (PubChem CID 104539055) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine
PubChem CID104539055
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(-c2ccc3cc(Br)ccc3c2)nn1
InChIInChI=1S/C16H17BrN4/c17-14-6-4-13-10-16(7-5-12(13)9-14)21-11-15(19-20-21)3-1-2-8-18/h4-7,9-11H,1-3,8,18H2
InChIKeyAEMTZYZKLKYFMD-UHFFFAOYSA-N
XLogP3.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]ethanamine
CID 116641627
3-(1-naphthalen-2-yltriazol-4-yl)propan-1-amine
CID 106220432
3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
CID 106220469
4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine
CID 113424666
4-[1-(2,3-dihydro-1H-inden-5-yl)triazol-4-yl]butan-1-amine
CID 104538935
1-(6-bromonaphthalen-2-yl)triazol-4-amine
CID 81260534
2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
CID 116641612
3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 114257945
1-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]propan-1-amine
CID 106227230
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine
CID 104539015
3-[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
CID 106220554

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine (CID 104539055) is 4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine is NCCCCc1cn(-c2ccc3cc(Br)ccc3c2)nn1.
What is the InChIKey of 4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine?
The InChIKey is AEMTZYZKLKYFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c17-14-6-4-13-10-16(7-5-12(13)9-14)21-11-15(19-20-21)3-1-2-8-18/h4-7,9-11H,1-3,8,18H2.
What are the key properties of 4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine?
4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine has a molecular weight of 345.24 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).