1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole

C8H7BrClN3S — CID 62401381

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole
SMILESClCc1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C8H7BrClN3S/c9-6-1-8(14-5-6)4-13-3-7(2-10)11-12-13/h1,3,5H,2,4H2
InChIKeyIGXOTFQUHDWWBE-UHFFFAOYSA-N
MW292.59 g/mol
LogP2.89
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole

1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole (PubChem CID 62401381) has the molecular formula C8H7BrClN3S and a molecular weight of 292.59 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole
PubChem CID62401381
Molecular FormulaC8H7BrClN3S
Molecular Weight292.59 g/mol
Exact Mass290.92
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole
SMILESClCc1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C8H7BrClN3S/c9-6-1-8(14-5-6)4-13-3-7(2-10)11-12-13/h1,3,5H,2,4H2
InChIKeyIGXOTFQUHDWWBE-UHFFFAOYSA-N
XLogP2.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.59
LogP ≤ 52.89
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 1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole (CID 62401381) is 1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole is ClCc1cn(Cc2cc(Br)cs2)nn1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole?
The InChIKey is IGXOTFQUHDWWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3S/c9-6-1-8(14-5-6)4-13-3-7(2-10)11-12-13/h1,3,5H,2,4H2.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole?
1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole has a molecular weight of 292.59 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole is sourced from PubChem (CID 62401381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).