4-(3-bromopropyl)-1-methyltriazole

C6H10BrN3 — CID 107053634

IUPAC4-(3-bromopropyl)-1-methyltriazole
SMILESCn1cc(CCCBr)nn1
InChIInChI=1S/C6H10BrN3/c1-10-5-6(8-9-10)3-2-4-7/h5H,2-4H2,1H3
InChIKeyOQHBLYUJIFDLIQ-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.14
Rot. Bonds3

About 4-(3-bromopropyl)-1-methyltriazole

4-(3-bromopropyl)-1-methyltriazole (PubChem CID 107053634) has the molecular formula C6H10BrN3 and a molecular weight of 204.07 g/mol. Its IUPAC name is 4-(3-bromopropyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(3-bromopropyl)-1-methyltriazole
PubChem CID107053634
Molecular FormulaC6H10BrN3
Molecular Weight204.07 g/mol
Exact Mass203.01
IUPAC Name4-(3-bromopropyl)-1-methyltriazole
SMILESCn1cc(CCCBr)nn1
InChIInChI=1S/C6H10BrN3/c1-10-5-6(8-9-10)3-2-4-7/h5H,2-4H2,1H3
InChIKeyOQHBLYUJIFDLIQ-UHFFFAOYSA-N
XLogP1.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.14
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

ethane;1-methyl-4-propyltriazole
CID 168923376
4-butyl-1-methyltriazole;methane;1-methyl-4-propyltriazole
CID 158259702
1-methyl-4-pent-4-ynyltriazole
CID 58281228
4-(4-bromo-5-methylhexyl)-1-methyltriazole
CID 107055103
4-(4-bromohexyl)-1-methyltriazole
CID 107055099
4-(1-methyltriazol-4-yl)butaneperoxoic acid
CID 177359590
4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole
CID 107055110
3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
CID 107054179
ethane;4-ethyl-1-methyltriazole
CID 143593274
3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052835
4-(1-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 107054853
N-tert-butyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107054859

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-1-methyltriazole?
The IUPAC name of 4-(3-bromopropyl)-1-methyltriazole (CID 107053634) is 4-(3-bromopropyl)-1-methyltriazole.
What is the SMILES notation for 4-(3-bromopropyl)-1-methyltriazole?
The canonical SMILES for 4-(3-bromopropyl)-1-methyltriazole is Cn1cc(CCCBr)nn1.
What is the InChIKey of 4-(3-bromopropyl)-1-methyltriazole?
The InChIKey is OQHBLYUJIFDLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3/c1-10-5-6(8-9-10)3-2-4-7/h5H,2-4H2,1H3.
What are the key properties of 4-(3-bromopropyl)-1-methyltriazole?
4-(3-bromopropyl)-1-methyltriazole has a molecular weight of 204.07 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-1-methyltriazole is sourced from PubChem (CID 107053634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).