3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole

C8H7Br2N3S — CID 115394687

IUPAC3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1-c1cc(Br)c(Br)s1
InChIInChI=1S/C8H7Br2N3S/c1-2-13-4-11-12-8(13)6-3-5(9)7(10)14-6/h3-4H,2H2,1H3
InChIKeyIQXVJPHCQSGIPS-UHFFFAOYSA-N
MW337.04 g/mol
LogP3.55
Rot. Bonds2

About 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole

3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole (PubChem CID 115394687) has the molecular formula C8H7Br2N3S and a molecular weight of 337.04 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole
PubChem CID115394687
Molecular FormulaC8H7Br2N3S
Molecular Weight337.04 g/mol
Exact Mass334.87
IUPAC Name3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1-c1cc(Br)c(Br)s1
InChIInChI=1S/C8H7Br2N3S/c1-2-13-4-11-12-8(13)6-3-5(9)7(10)14-6/h3-4H,2H2,1H3
InChIKeyIQXVJPHCQSGIPS-UHFFFAOYSA-N
XLogP3.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.04
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole
CID 115394685
3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole
CID 113300923
3-(5-bromothiophen-2-yl)-4-propyl-1,2,4-triazole
CID 115395179
3-(3-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazole
CID 107954691
4-(4-ethyl-1,2,4-triazol-3-yl)thiadiazole
CID 115394758
3-bromo-4-(4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 130933848
4-(4-ethyl-1,2,4-triazol-3-yl)-1,3-thiazole
CID 115394689
3-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115394797
4-(4-ethyl-1,2,4-triazol-3-yl)-2-methylaniline
CID 62693006
4-ethyl-3-(2-ethyl-5-methylpyrazol-3-yl)-1,2,4-triazole
CID 115394639
3-(4-bromo-3-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115395002
5-(4-ethyl-1,2,4-triazol-3-yl)-4-methyl-1,3-thiazole
CID 115394795

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole (CID 115394687) is 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole is CCn1cnnc1-c1cc(Br)c(Br)s1.
What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole?
The InChIKey is IQXVJPHCQSGIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2N3S/c1-2-13-4-11-12-8(13)6-3-5(9)7(10)14-6/h3-4H,2H2,1H3.
What are the key properties of 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole?
3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole has a molecular weight of 337.04 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 115394687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).