6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine

C14H15BrN6 — CID 133324802

IUPAC6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine
SMILESBrc1ccc2ncnc(NCCCCn3cnnc3)c2c1
InChIInChI=1S/C14H15BrN6/c15-11-3-4-13-12(7-11)14(18-8-17-13)16-5-1-2-6-21-9-19-20-10-21/h3-4,7-10H,1-2,5-6H2,(H,16,17,18)
InChIKeyMZRMXXPLZQMMAH-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.88
Rot. Bonds6

About 6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine

6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine (PubChem CID 133324802) has the molecular formula C14H15BrN6 and a molecular weight of 347.22 g/mol. Its IUPAC name is 6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine
PubChem CID133324802
Molecular FormulaC14H15BrN6
Molecular Weight347.22 g/mol
Exact Mass346.05
IUPAC Name6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine
SMILESBrc1ccc2ncnc(NCCCCn3cnnc3)c2c1
InChIInChI=1S/C14H15BrN6/c15-11-3-4-13-12(7-11)14(18-8-17-13)16-5-1-2-6-21-9-19-20-10-21/h3-4,7-10H,1-2,5-6H2,(H,16,17,18)
InChIKeyMZRMXXPLZQMMAH-UHFFFAOYSA-N
XLogP2.88
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine
CID 133325400
N-(6-bromoquinazolin-4-yl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 133277817
2-[4-[3-[(6-bromoquinazolin-4-yl)amino]propyl]piperazin-1-yl]ethanol
CID 21002522
6-bromo-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 728957
6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine
CID 2061539
1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 87021064
2-[(6-bromoquinazolin-4-yl)amino]acetic acid;hydrochloride
CID 18590558
6-bromo-N-(3-cyclopentyloxypropyl)quinazolin-4-amine
CID 86873464
6-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]quinazolin-4-amine
CID 133459268
6-fluoro-N-(3-imidazol-1-ylpropyl)quinazolin-4-amine
CID 86305832
6-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]quinazolin-4-amine
CID 110431581
6-bromo-N-[2-(3-fluorophenyl)ethyl]quinazolin-4-amine
CID 25175672

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine (CID 133324802) is 6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine is Brc1ccc2ncnc(NCCCCn3cnnc3)c2c1.
What is the InChIKey of 6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine?
The InChIKey is MZRMXXPLZQMMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6/c15-11-3-4-13-12(7-11)14(18-8-17-13)16-5-1-2-6-21-9-19-20-10-21/h3-4,7-10H,1-2,5-6H2,(H,16,17,18).
What are the key properties of 6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine?
6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine has a molecular weight of 347.22 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine is sourced from PubChem (CID 133324802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).