1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C11H12BrClN4 — CID 103884449

IUPAC1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCn1cnc(CNCc2cc(Cl)ccc2Br)n1
InChIInChI=1S/C11H12BrClN4/c1-17-7-15-11(16-17)6-14-5-8-4-9(13)2-3-10(8)12/h2-4,7,14H,5-6H2,1H3
InChIKeyDJINNVGQVIIVLR-UHFFFAOYSA-N
MW315.60 g/mol
LogP2.52
Rot. Bonds4

About 1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 103884449) has the molecular formula C11H12BrClN4 and a molecular weight of 315.60 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID103884449
Molecular FormulaC11H12BrClN4
Molecular Weight315.60 g/mol
Exact Mass313.99
IUPAC Name1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCn1cnc(CNCc2cc(Cl)ccc2Br)n1
InChIInChI=1S/C11H12BrClN4/c1-17-7-15-11(16-17)6-14-5-8-4-9(13)2-3-10(8)12/h2-4,7,14H,5-6H2,1H3
InChIKeyDJINNVGQVIIVLR-UHFFFAOYSA-N
XLogP2.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-chlorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66159960
1-(2-bromo-5-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859261
N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80682321
N-[(2-bromo-5-chlorophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66159083
1-(2-bromo-5-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 66159186
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884596
3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 114125536
1-(3,5-dibromo-2-pyridinyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 113428371
N-[(2-bromo-5-chlorophenyl)methyl]-1-(6-methoxy-3-pyridinyl)methanamine
CID 66161046
1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884481
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
1-(4-fluoro-3-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884423

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 103884449) is 1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is Cn1cnc(CNCc2cc(Cl)ccc2Br)n1.
What is the InChIKey of 1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is DJINNVGQVIIVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4/c1-17-7-15-11(16-17)6-14-5-8-4-9(13)2-3-10(8)12/h2-4,7,14H,5-6H2,1H3.
What are the key properties of 1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 315.60 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 103884449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).