4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole

C8H7BrClN3S — CID 62401776

IUPAC4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole
SMILESClc1ccc(Cn2cc(CBr)nn2)s1
InChIInChI=1S/C8H7BrClN3S/c9-3-6-4-13(12-11-6)5-7-1-2-8(10)14-7/h1-2,4H,3,5H2
InChIKeyXBSULPZLFQRCJL-UHFFFAOYSA-N
MW292.59 g/mol
LogP2.94
Rot. Bonds3

About 4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole

4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole (PubChem CID 62401776) has the molecular formula C8H7BrClN3S and a molecular weight of 292.59 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole
PubChem CID62401776
Molecular FormulaC8H7BrClN3S
Molecular Weight292.59 g/mol
Exact Mass290.92
IUPAC Name4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole
SMILESClc1ccc(Cn2cc(CBr)nn2)s1
InChIInChI=1S/C8H7BrClN3S/c9-3-6-4-13(12-11-6)5-7-1-2-8(10)14-7/h1-2,4H,3,5H2
InChIKeyXBSULPZLFQRCJL-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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 4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole (CID 62401776) is 4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole is Clc1ccc(Cn2cc(CBr)nn2)s1.
What is the InChIKey of 4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole?
The InChIKey is XBSULPZLFQRCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3S/c9-3-6-4-13(12-11-6)5-7-1-2-8(10)14-7/h1-2,4H,3,5H2.
What are the key properties of 4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole?
4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole has a molecular weight of 292.59 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole is sourced from PubChem (CID 62401776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).