4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole

C7H9BrClN3 — CID 106463865

IUPAC4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole
SMILESCn1nnc(Br)c1/C=C/CCCl
InChIInChI=1S/C7H9BrClN3/c1-12-6(4-2-3-5-9)7(8)10-11-12/h2,4H,3,5H2,1H3/b4-2+
InChIKeyJAHRTTFJBJBYNX-DUXPYHPUSA-N
MW250.53 g/mol
LogP2.22
Rot. Bonds3

About 4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole

4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole (PubChem CID 106463865) has the molecular formula C7H9BrClN3 and a molecular weight of 250.53 g/mol. Its IUPAC name is 4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole
PubChem CID106463865
Molecular FormulaC7H9BrClN3
Molecular Weight250.53 g/mol
Exact Mass248.97
IUPAC Name4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole
SMILESCn1nnc(Br)c1/C=C/CCCl
InChIInChI=1S/C7H9BrClN3/c1-12-6(4-2-3-5-9)7(8)10-11-12/h2,4H,3,5H2,1H3/b4-2+
InChIKeyJAHRTTFJBJBYNX-DUXPYHPUSA-N
XLogP2.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.53
LogP ≤ 52.22
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-[(E)-4-bromobut-1-enyl]-1-methyltriazole
CID 106463866
(E)-4-(5-bromo-3-methyltriazol-4-yl)-2-oxobut-3-enoic acid
CID 130586334
4-bromo-5-(3-bromobutyl)-1-methyltriazole
CID 106463580
5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
CID 106846483
5-(2-chloroethyl)-1-methyltetrazole
CID 12595134
4-chloro-5-(5-chloropent-2-enyl)-1,3-dimethylpyrazole
CID 79603940
2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 130597616
2-(5-bromo-3-methyltriazol-4-yl)acetic acid
CID 84787238
3-(5-bromo-3-methyltriazol-4-yl)propan-1-amine
CID 84786450
5-bromo-N-(1-chloro-4-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
CID 106356450
5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468456
4-(5-bromo-3-methyltriazol-4-yl)pent-3-en-1-amine
CID 106463869

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole?
The IUPAC name of 4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole (CID 106463865) is 4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole.
What is the SMILES notation for 4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole?
The canonical SMILES for 4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole is Cn1nnc(Br)c1/C=C/CCCl.
What is the InChIKey of 4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole?
The InChIKey is JAHRTTFJBJBYNX-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H9BrClN3/c1-12-6(4-2-3-5-9)7(8)10-11-12/h2,4H,3,5H2,1H3/b4-2+.
What are the key properties of 4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole?
4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole has a molecular weight of 250.53 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole is sourced from PubChem (CID 106463865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).