3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole

C7H6BrN3S — CID 58371963

IUPAC3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2ccc(Br)s2)n1
InChIInChI=1S/C7H6BrN3S/c1-11-4-9-7(10-11)5-2-3-6(8)12-5/h2-4H,1H3
InChIKeyLYHSSZHGEKMFRD-UHFFFAOYSA-N
MW244.12 g/mol
LogP2.31
Rot. Bonds1

About 3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole

3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole (PubChem CID 58371963) has the molecular formula C7H6BrN3S and a molecular weight of 244.12 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole
PubChem CID58371963
Molecular FormulaC7H6BrN3S
Molecular Weight244.12 g/mol
Exact Mass242.95
IUPAC Name3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2ccc(Br)s2)n1
InChIInChI=1S/C7H6BrN3S/c1-11-4-9-7(10-11)5-2-3-6(8)12-5/h2-4H,1H3
InChIKeyLYHSSZHGEKMFRD-UHFFFAOYSA-N
XLogP2.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole (CID 58371963) is 3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole is Cn1cnc(-c2ccc(Br)s2)n1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole?
The InChIKey is LYHSSZHGEKMFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3S/c1-11-4-9-7(10-11)5-2-3-6(8)12-5/h2-4H,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole?
3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole has a molecular weight of 244.12 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 58371963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).