3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole

C9H13BrF3N3O — CID 115398865

IUPAC3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3O/c1-17-5-4-16-7(2-3-9(11,12)13)14-15-8(16)6-10/h2-6H2,1H3
InChIKeyXNPISDXJPNJAPL-UHFFFAOYSA-N
MW316.12 g/mol
LogP2.31
Rot. Bonds6

About 3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole

3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 115398865) has the molecular formula C9H13BrF3N3O and a molecular weight of 316.12 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID115398865
Molecular FormulaC9H13BrF3N3O
Molecular Weight316.12 g/mol
Exact Mass315.02
IUPAC Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3O/c1-17-5-4-16-7(2-3-9(11,12)13)14-15-8(16)6-10/h2-6H2,1H3
InChIKeyXNPISDXJPNJAPL-UHFFFAOYSA-N
XLogP2.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 115398865) is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is COCCn1c(CBr)nnc1CCC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is XNPISDXJPNJAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3O/c1-17-5-4-16-7(2-3-9(11,12)13)14-15-8(16)6-10/h2-6H2,1H3.
What are the key properties of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 316.12 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 115398865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).