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

C11H13BrN4 — CID 104937867

IUPAC3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1cc(Br)cc(NCc2nncn2C)c1
InChIInChI=1S/C11H13BrN4/c1-8-3-9(12)5-10(4-8)13-6-11-15-14-7-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyJLYCZUBYQCDQGS-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.50
Rot. Bonds3

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

3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 104937867) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID104937867
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1cc(Br)cc(NCc2nncn2C)c1
InChIInChI=1S/C11H13BrN4/c1-8-3-9(12)5-10(4-8)13-6-11-15-14-7-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyJLYCZUBYQCDQGS-UHFFFAOYSA-N
XLogP2.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine
CID 62118995
2-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 82757287
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115969661
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 54893664
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 65484192
5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114891679
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 61228843
(4-methyl-1,2,4-triazol-3-yl)methylhydrazine
CID 130979305
4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbonitrile
CID 62924484
3-bromo-5-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104938204
4,6-dichloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazin-2-amine
CID 62869757
4,5-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-amine
CID 65169645

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 104937867) is 3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cc1cc(Br)cc(NCc2nncn2C)c1.
What is the InChIKey of 3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is JLYCZUBYQCDQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-8-3-9(12)5-10(4-8)13-6-11-15-14-7-16(11)2/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 281.16 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 104937867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).