2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine

C8H15BrN4 — CID 80673751

IUPAC2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
SMILESCCn1ncnc1CN(C)CCBr
InChIInChI=1S/C8H15BrN4/c1-3-13-8(10-7-11-13)6-12(2)5-4-9/h7H,3-6H2,1-2H3
InChIKeyRDFFMOFBKFNLTA-UHFFFAOYSA-N
MW247.14 g/mol
LogP1.12
Rot. Bonds5

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

2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine (PubChem CID 80673751) has the molecular formula C8H15BrN4 and a molecular weight of 247.14 g/mol. Its IUPAC name is 2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
PubChem CID80673751
Molecular FormulaC8H15BrN4
Molecular Weight247.14 g/mol
Exact Mass246.05
IUPAC Name2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
SMILESCCn1ncnc1CN(C)CCBr
InChIInChI=1S/C8H15BrN4/c1-3-13-8(10-7-11-13)6-12(2)5-4-9/h7H,3-6H2,1-2H3
InChIKeyRDFFMOFBKFNLTA-UHFFFAOYSA-N
XLogP1.12
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
CID 80691392
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(2-prop-2-enylphenoxy)ethanamine
CID 46987913
N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
CID 107494571
5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole
CID 79603950
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine
CID 80668920
2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 80668114
N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 80671178
5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole
CID 66048181
N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 46993076
N'-cyclobutyl-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
CID 102875127
1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
The IUPAC name of 2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine (CID 80673751) is 2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
The canonical SMILES for 2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine is CCn1ncnc1CN(C)CCBr.
What is the InChIKey of 2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
The InChIKey is RDFFMOFBKFNLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN4/c1-3-13-8(10-7-11-13)6-12(2)5-4-9/h7H,3-6H2,1-2H3.
What are the key properties of 2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine has a molecular weight of 247.14 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine is sourced from PubChem (CID 80673751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).