1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine

C13H17BrN4O — CID 43525011

IUPAC1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1OCc1nnc(C)n1C
InChIInChI=1S/C13H17BrN4O/c1-9-16-17-13(18(9)3)8-19-12-5-4-11(14)6-10(12)7-15-2/h4-6,15H,7-8H2,1-3H3
InChIKeyBVBXOLHLHAHIPF-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.18
Rot. Bonds5

About 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine

1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 43525011) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
PubChem CID43525011
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1OCc1nnc(C)n1C
InChIInChI=1S/C13H17BrN4O/c1-9-16-17-13(18(9)3)8-19-12-5-4-11(14)6-10(12)7-15-2/h4-6,15H,7-8H2,1-3H3
InChIKeyBVBXOLHLHAHIPF-UHFFFAOYSA-N
XLogP2.18
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 43525012
N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 43525018
1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741967
1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
CID 102948495
N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 63046028
N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]methyl]cyclopropanamine
CID 107696420
1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608591
[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine
CID 63044621
1-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 60881982
1-[5-bromo-2-(3-fluoropropoxy)phenyl]-N-methylmethanamine
CID 81105522
1-[2-[(4-bromophenyl)methoxy]-5-methylphenyl]-N-methylmethanamine
CID 63323232
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine
CID 107700439

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine (CID 43525011) is 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)ccc1OCc1nnc(C)n1C.
What is the InChIKey of 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is BVBXOLHLHAHIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-9-16-17-13(18(9)3)8-19-12-5-4-11(14)6-10(12)7-15-2/h4-6,15H,7-8H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 325.21 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 43525011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).