4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole

C9H15Br2N3 — CID 106463586

IUPAC4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole
SMILESCC(C)C(Br)CCc1c(Br)nnn1C
InChIInChI=1S/C9H15Br2N3/c1-6(2)7(10)4-5-8-9(11)12-13-14(8)3/h6-7H,4-5H2,1-3H3
InChIKeyFUCOVMNLYYXXAN-UHFFFAOYSA-N
MW325.05 g/mol
LogP2.93
Rot. Bonds4

About 4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole

4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole (PubChem CID 106463586) has the molecular formula C9H15Br2N3 and a molecular weight of 325.05 g/mol. Its IUPAC name is 4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole
PubChem CID106463586
Molecular FormulaC9H15Br2N3
Molecular Weight325.05 g/mol
Exact Mass322.96
IUPAC Name4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole
SMILESCC(C)C(Br)CCc1c(Br)nnn1C
InChIInChI=1S/C9H15Br2N3/c1-6(2)7(10)4-5-8-9(11)12-13-14(8)3/h6-7H,4-5H2,1-3H3
InChIKeyFUCOVMNLYYXXAN-UHFFFAOYSA-N
XLogP2.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.05
LogP ≤ 52.93
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

4-bromo-5-(3-bromobutyl)-1-methyltriazole
CID 106463580
1-(5-bromo-3-methyltriazol-4-yl)-4-methylpentan-3-amine
CID 106463477
1-(5-bromo-3-methyltriazol-4-yl)-N-methylpentan-3-amine
CID 106463502
3-(5-bromo-3-methyltriazol-4-yl)propan-1-amine
CID 84786450
1-(5-bromo-3-methyltriazol-4-yl)-N-propylpentan-3-amine
CID 106463504
3-(5-bromo-3-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 106463483
2-(5-bromo-3-methyltriazol-4-yl)acetic acid
CID 84787238
4-(4-bromo-5-methylhexyl)-1-methyltriazole
CID 107055103
5-(3-bromo-4-methylpentyl)-4-methoxy-1-propylpyrazole
CID 114665454
1,4-dimethyl-5-(3-methylpentyl)triazole;ethane
CID 177341764
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
CID 106461552
5-bromo-N-(1-chloro-4-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
CID 106356450

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole?
The IUPAC name of 4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole (CID 106463586) is 4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole.
What is the SMILES notation for 4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole?
The canonical SMILES for 4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole is CC(C)C(Br)CCc1c(Br)nnn1C.
What is the InChIKey of 4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole?
The InChIKey is FUCOVMNLYYXXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br2N3/c1-6(2)7(10)4-5-8-9(11)12-13-14(8)3/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole?
4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole has a molecular weight of 325.05 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-bromo-4-methylpentyl)-1-methyltriazole is sourced from PubChem (CID 106463586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).