[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine

C13H17BrN4O — CID 112592875

IUPAC[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1cc(C)ccc1Br
InChIInChI=1S/C13H17BrN4O/c1-9-3-4-11(14)10(7-9)13-17-16-12(8-15)18(13)5-6-19-2/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyYGZVOINHPLQKPC-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.12
Rot. Bonds5

About [5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine

[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112592875) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is [5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112592875
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1cc(C)ccc1Br
InChIInChI=1S/C13H17BrN4O/c1-9-3-4-11(14)10(7-9)13-17-16-12(8-15)18(13)5-6-19-2/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyYGZVOINHPLQKPC-UHFFFAOYSA-N
XLogP2.12
TPSA65.96 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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 106864708
[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943926
3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391250
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799
[4-(2-methoxyethyl)-5-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 115943942
[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943970
[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 115944139
[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 115943948
[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395966
[5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397245
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398898
3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300441

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine (CID 112592875) is [5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1-c1cc(C)ccc1Br.
What is the InChIKey of [5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is YGZVOINHPLQKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-9-3-4-11(14)10(7-9)13-17-16-12(8-15)18(13)5-6-19-2/h3-4,7H,5-6,8,15H2,1-2H3.
What are the key properties of [5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 325.21 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112592875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).