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

C11H21BrN4 — CID 80691392

IUPAC3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCCn1ncnc1CN(CCCBr)C(C)C
InChIInChI=1S/C11H21BrN4/c1-4-16-11(13-9-14-16)8-15(10(2)3)7-5-6-12/h9-10H,4-8H2,1-3H3
InChIKeyUTWZPRQNLYHCNW-UHFFFAOYSA-N
MW289.22 g/mol
LogP2.29
Rot. Bonds7

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

3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 80691392) has the molecular formula C11H21BrN4 and a molecular weight of 289.22 g/mol. Its IUPAC name is 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID80691392
Molecular FormulaC11H21BrN4
Molecular Weight289.22 g/mol
Exact Mass288.09
IUPAC Name3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCCn1ncnc1CN(CCCBr)C(C)C
InChIInChI=1S/C11H21BrN4/c1-4-16-11(13-9-14-16)8-15(10(2)3)7-5-6-12/h9-10H,4-8H2,1-3H3
InChIKeyUTWZPRQNLYHCNW-UHFFFAOYSA-N
XLogP2.29
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine with MolForge

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Related Compounds

N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 80671178
2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 80673751
3-bromo-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propan-2-ylpropan-1-amine
CID 80690974
N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
CID 107494571
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 62696832
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-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 56760298
5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole
CID 66048181
5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole
CID 83141414
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-(furan-2-ylmethyl)butan-1-amine
CID 46990481

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine (CID 80691392) is 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine is CCn1ncnc1CN(CCCBr)C(C)C.
What is the InChIKey of 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is UTWZPRQNLYHCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN4/c1-4-16-11(13-9-14-16)8-15(10(2)3)7-5-6-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine?
3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 289.22 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 80691392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).