3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole

C7H6BrN3S — CID 135039838

IUPAC3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1nc(Br)nc1-c1cccs1
InChIInChI=1S/C7H6BrN3S/c1-11-6(9-7(8)10-11)5-3-2-4-12-5/h2-4H,1H3
InChIKeyXGIIAVLOZYZGCA-UHFFFAOYSA-N
MW244.12 g/mol
LogP2.31
Rot. Bonds1

About 3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole

3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 135039838) has the molecular formula C7H6BrN3S and a molecular weight of 244.12 g/mol. Its IUPAC name is 3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID135039838
Molecular FormulaC7H6BrN3S
Molecular Weight244.12 g/mol
Exact Mass242.95
IUPAC Name3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1nc(Br)nc1-c1cccs1
InChIInChI=1S/C7H6BrN3S/c1-11-6(9-7(8)10-11)5-3-2-4-12-5/h2-4H,1H3
InChIKeyXGIIAVLOZYZGCA-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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Related Compounds

1,5-dimethyl-3-thiophen-2-ylpyrazole
CID 59635615
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CID 62733759
3-(1,1-difluoroethyl)-1-methyl-5-thiophen-2-ylpyrazole
CID 69087337
2-bromo-5-methyl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 61334124
1-methyl-2-thiophen-2-ylbenzimidazole
CID 931177
1,4-dimethyl-3-thiophen-2-ylpyrazol-5-amine
CID 4737047
2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one
CID 137219354
2-(4-bromo-1,5-dimethylpyrazol-3-yl)-5-thiophen-2-yl-1,3,4-oxadiazole
CID 19582981
1,3-dimethyl-5-thiophen-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 142691977
3-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 62733008
4-methyl-5-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thiophen-2-amine
CID 62732446
4-methyl-3-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 63654749

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole (CID 135039838) is 3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole is Cn1nc(Br)nc1-c1cccs1.
What is the InChIKey of 3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is XGIIAVLOZYZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3S/c1-11-6(9-7(8)10-11)5-3-2-4-12-5/h2-4H,1H3.
What are the key properties of 3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole?
3-bromo-1-methyl-5-thiophen-2-yl-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-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 135039838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).