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

C12H15BrN4 — CID 66472217

IUPAC1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCc1cc(CNCc2nncn2C)ccc1Br
InChIInChI=1S/C12H15BrN4/c1-9-5-10(3-4-11(9)13)6-14-7-12-16-15-8-17(12)2/h3-5,8,14H,6-7H2,1-2H3
InChIKeyFUVXROVLUJRGRX-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.18
Rot. Bonds4

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

1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 66472217) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID66472217
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCc1cc(CNCc2nncn2C)ccc1Br
InChIInChI=1S/C12H15BrN4/c1-9-5-10(3-4-11(9)13)6-14-7-12-16-15-8-17(12)2/h3-5,8,14H,6-7H2,1-2H3
InChIKeyFUVXROVLUJRGRX-UHFFFAOYSA-N
XLogP2.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 113365432
1-(4-bromo-3-methylphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 66472439
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79174504
1-(2-bromo-5-chlorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66159960
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(3-phenylphenyl)methanamine
CID 47059707
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 54893446
1-isoquinolin-6-yl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 107038081
1-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 102880827
1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 115523846
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 62096870
2-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 82757287
3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 55138482

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 66472217) is 1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine is Cc1cc(CNCc2nncn2C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is FUVXROVLUJRGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-9-5-10(3-4-11(9)13)6-14-7-12-16-15-8-17(12)2/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 295.18 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 66472217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).