[5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

C13H15BrN4 — CID 112593269

IUPAC[5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(Cc2ccc(Br)cc2)n1C1CC1
InChIInChI=1S/C13H15BrN4/c14-10-3-1-9(2-4-10)7-12-16-17-13(8-15)18(12)11-5-6-11/h1-4,11H,5-8,15H2
InChIKeyXJUJLROIRPXKMH-UHFFFAOYSA-N
MW307.19 g/mol
LogP2.42
Rot. Bonds4

About [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

[5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593269) has the molecular formula C13H15BrN4 and a molecular weight of 307.19 g/mol. Its IUPAC name is [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
PubChem CID112593269
Molecular FormulaC13H15BrN4
Molecular Weight307.19 g/mol
Exact Mass306.05
IUPAC Name[5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(Cc2ccc(Br)cc2)n1C1CC1
InChIInChI=1S/C13H15BrN4/c14-10-3-1-9(2-4-10)7-12-16-17-13(8-15)18(12)11-5-6-11/h1-4,11H,5-8,15H2
InChIKeyXJUJLROIRPXKMH-UHFFFAOYSA-N
XLogP2.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[5-(4-bromo-2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593192
[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593104
[5-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593156
[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 114020296
[4-[(4-bromophenyl)methyl]phenyl]methanamine
CID 83744886
[4-cyclopropyl-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 112593149
[4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine
CID 112593153
[4-cyclopropyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]methanamine
CID 114877746
[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314947
[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314684
3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole
CID 170665123
(4-cyclopropyl-5-nonyl-1,2,4-triazol-3-yl)methanamine
CID 112593130

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (CID 112593269) is [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is NCc1nnc(Cc2ccc(Br)cc2)n1C1CC1.
What is the InChIKey of [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is XJUJLROIRPXKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4/c14-10-3-1-9(2-4-10)7-12-16-17-13(8-15)18(12)11-5-6-11/h1-4,11H,5-8,15H2.
What are the key properties of [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
[5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 307.19 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).