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

C9H13BrF3N3 — CID 115399693

IUPAC3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1CCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3/c1-2-5-16-7(3-4-9(11,12)13)14-15-8(16)6-10/h2-6H2,1H3
InChIKeyCFZYRXHSKONQEZ-UHFFFAOYSA-N
MW300.12 g/mol
LogP3.08
Rot. Bonds5

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

3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 115399693) has the molecular formula C9H13BrF3N3 and a molecular weight of 300.12 g/mol. Its IUPAC name is 3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID115399693
Molecular FormulaC9H13BrF3N3
Molecular Weight300.12 g/mol
Exact Mass299.02
IUPAC Name3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1CCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3/c1-2-5-16-7(3-4-9(11,12)13)14-15-8(16)6-10/h2-6H2,1H3
InChIKeyCFZYRXHSKONQEZ-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399347
3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole
CID 115399778
3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
CID 115399570
3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302536
3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
CID 115398936
[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112593682
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
CID 115398299
3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole
CID 115399755
3-(bromomethyl)-4-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 115399693) is 3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is CCCn1c(CBr)nnc1CCC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is CFZYRXHSKONQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3/c1-2-5-16-7(3-4-9(11,12)13)14-15-8(16)6-10/h2-6H2,1H3.
What are the key properties of 3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 300.12 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 115399693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).