N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine

C36H33BrN12 — CID 167581539

IUPACN-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine
SMILESCC(Nc1ncnc2ccccc12)c1ccc(-n2cncn2)cc1.CC(Nc1ncnc2ccccc12)c1ccc(Br)cc1.c1nc[nH]n1
InChIInChI=1S/C18H16N6.C16H14BrN3.C2H3N3/c1-13(14-6-8-15(9-7-14)24-12-19-10-22-24)23-18-16-4-2-3-5-17(16)20-11-21-18;1-11(12-6-8-13(17)9-7-12)20-16-14-4-2-3-5-15(14)18-10-19-16;1-3-2-5-4-1/h2-13H,1H3,(H,20,21,23);2-11H,1H3,(H,18,19,20);1-2H,(H,3,4,5)
InChIKeyHFWDNCBBPUGHAS-UHFFFAOYSA-N
MW713.65 g/mol
LogP7.75
Rot. Bonds7

About N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine

N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 167581539) has the molecular formula C36H33BrN12 and a molecular weight of 713.65 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine
PubChem CID167581539
Molecular FormulaC36H33BrN12
Molecular Weight713.65 g/mol
Exact Mass712.21
IUPAC NameN-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine
SMILESCC(Nc1ncnc2ccccc12)c1ccc(-n2cncn2)cc1.CC(Nc1ncnc2ccccc12)c1ccc(Br)cc1.c1nc[nH]n1
InChIInChI=1S/C18H16N6.C16H14BrN3.C2H3N3/c1-13(14-6-8-15(9-7-14)24-12-19-10-22-24)23-18-16-4-2-3-5-17(16)20-11-21-18;1-11(12-6-8-13(17)9-7-12)20-16-14-4-2-3-5-15(14)18-10-19-16;1-3-2-5-4-1/h2-13H,1H3,(H,20,21,23);2-11H,1H3,(H,18,19,20);1-2H,(H,3,4,5)
InChIKeyHFWDNCBBPUGHAS-UHFFFAOYSA-N
XLogP7.75
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.65
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine with MolForge

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Related Compounds

2-N-[(4-bromophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 168273943
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-8-fluoroquinazolin-4-amine
CID 133536997
7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine
CID 167833266
3-(4-Bromophenyl)-5-{[1,2,4]triazolo[1,5-C]quinazolin-2-YL}-1H-pyrazole
CID 50754191
7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine
CID 117078721
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine
CID 24623530
N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;2-N-phenyl-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(1H-pyrazol-5-yl)quinazolin-4-amine
CID 90827816
2-N-(cyclohexylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 90969261
2-N-(3-methylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;N-(1H-pyrazol-5-yl)quinazolin-4-amine
CID 90986443
2-N-(3,4-dimethylphenyl)-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 91149750
2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 91202529
2-N-[(4-fluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 91311454

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine (CID 167581539) is N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine is CC(Nc1ncnc2ccccc12)c1ccc(-n2cncn2)cc1.CC(Nc1ncnc2ccccc12)c1ccc(Br)cc1.c1nc[nH]n1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is HFWDNCBBPUGHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.C16H14BrN3.C2H3N3/c1-13(14-6-8-15(9-7-14)24-12-19-10-22-24)23-18-16-4-2-3-5-17(16)20-11-21-18;1-11(12-6-8-13(17)9-7-12)20-16-14-4-2-3-5-15(14)18-10-19-16;1-3-2-5-4-1/h2-13H,1H3,(H,20,21,23);2-11H,1H3,(H,18,19,20);1-2H,(H,3,4,5).
What are the key properties of N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine?
N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 713.65 g/mol, XLogP of 7.75, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]quinazolin-4-amine;1H-1,2,4-triazole;N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 167581539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).