5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole

C10H16BrN3O — CID 66049521

IUPAC5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CC1(CBr)CCOCC1
InChIInChI=1S/C10H16BrN3O/c1-14-9(12-8-13-14)6-10(7-11)2-4-15-5-3-10/h8H,2-7H2,1H3
InChIKeyQMUHVYJPPUHCNJ-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.55
Rot. Bonds3

About 5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole

5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole (PubChem CID 66049521) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is 5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole
PubChem CID66049521
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC Name5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CC1(CBr)CCOCC1
InChIInChI=1S/C10H16BrN3O/c1-14-9(12-8-13-14)6-10(7-11)2-4-15-5-3-10/h8H,2-7H2,1H3
InChIKeyQMUHVYJPPUHCNJ-UHFFFAOYSA-N
XLogP1.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.55
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

[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]methanol
CID 66025203
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
CID 66025326
5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 66049123
[2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]oxolan-3-yl]methanol
CID 114535692
1-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole
CID 79452651
4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 112562313
5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole
CID 104602643
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
3,3-dimethyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 80705359
1-methyl-5-(oxan-4-yloxymethyl)-1,2,4-triazole
CID 155980213
5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole
CID 66050890
4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole
CID 66048334

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole (CID 66049521) is 5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole is Cn1ncnc1CC1(CBr)CCOCC1.
What is the InChIKey of 5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole?
The InChIKey is QMUHVYJPPUHCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c1-14-9(12-8-13-14)6-10(7-11)2-4-15-5-3-10/h8H,2-7H2,1H3.
What are the key properties of 5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole?
5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole has a molecular weight of 274.16 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 66049521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).