5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole

C7H5BrClN3S — CID 172699872

IUPAC5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole
SMILESCn1nncc1-c1cc(Cl)c(Br)s1
InChIInChI=1S/C7H5BrClN3S/c1-12-5(3-10-11-12)6-2-4(9)7(8)13-6/h2-3H,1H3
InChIKeyCUXDOTYJFZVVHE-UHFFFAOYSA-N
MW278.56 g/mol
LogP2.96
Rot. Bonds1

About 5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole

5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole (PubChem CID 172699872) has the molecular formula C7H5BrClN3S and a molecular weight of 278.56 g/mol. Its IUPAC name is 5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole.

Molecular Properties

Compound Name5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole
PubChem CID172699872
Molecular FormulaC7H5BrClN3S
Molecular Weight278.56 g/mol
Exact Mass276.91
IUPAC Name5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole
SMILESCn1nncc1-c1cc(Cl)c(Br)s1
InChIInChI=1S/C7H5BrClN3S/c1-12-5(3-10-11-12)6-2-4(9)7(8)13-6/h2-3H,1H3
InChIKeyCUXDOTYJFZVVHE-UHFFFAOYSA-N
XLogP2.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.56
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-Bromo-4-chlorothiophen-2-yl)-1-(2,2,2-trifluoroethyl)triazole
CID 172773128
4-(5-Bromothiophen-2-yl)-1-propyltriazole
CID 135305771
4-(2-Bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole
CID 62396000
1-[(5-Bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole
CID 62399311
1-[(5-Bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole
CID 62400831
4-(Bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole
CID 62401776
4-(1-Bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole
CID 81448682
1-[(5-Bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole
CID 81448928
4-Bromo-5-(5-chlorothiophen-2-yl)-1-methylpyrazole
CID 83745283
3-[4-(4-Bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine
CID 102845924
2-[4-(4-Bromo-5-chlorothiophen-2-yl)triazol-1-yl]ethanamine
CID 102845927
1-(Azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole
CID 102845930

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole?
The IUPAC name of 5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole (CID 172699872) is 5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole.
What is the SMILES notation for 5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole?
The canonical SMILES for 5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole is Cn1nncc1-c1cc(Cl)c(Br)s1.
What is the InChIKey of 5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole?
The InChIKey is CUXDOTYJFZVVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClN3S/c1-12-5(3-10-11-12)6-2-4(9)7(8)13-6/h2-3H,1H3.
What are the key properties of 5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole?
5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole has a molecular weight of 278.56 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-chlorothiophen-2-yl)-1-methyltriazole is sourced from PubChem (CID 172699872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).