3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline

C11H12BrClN4O — CID 62755413

IUPAC3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1cn(C)nn1
InChIInChI=1S/C11H12BrClN4O/c1-17-6-8(15-16-17)5-14-10-4-7(13)3-9(12)11(10)18-2/h3-4,6,14H,5H2,1-2H3
InChIKeyQVUDCDSPSRTOGZ-UHFFFAOYSA-N
MW331.60 g/mol
LogP2.85
Rot. Bonds4

About 3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline

3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 62755413) has the molecular formula C11H12BrClN4O and a molecular weight of 331.60 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID62755413
Molecular FormulaC11H12BrClN4O
Molecular Weight331.60 g/mol
Exact Mass329.99
IUPAC Name3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1cn(C)nn1
InChIInChI=1S/C11H12BrClN4O/c1-17-6-8(15-16-17)5-14-10-4-7(13)3-9(12)11(10)18-2/h3-4,6,14H,5H2,1-2H3
InChIKeyQVUDCDSPSRTOGZ-UHFFFAOYSA-N
XLogP2.85
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 62755413) is 3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline is COc1c(Br)cc(Cl)cc1NCc1cn(C)nn1.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is QVUDCDSPSRTOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4O/c1-17-6-8(15-16-17)5-14-10-4-7(13)3-9(12)11(10)18-2/h3-4,6,14H,5H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 331.60 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 62755413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).