1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C9H10Br2N4S — CID 104997576

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1ncnc1CC(N)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H10Br2N4S/c1-15-8(13-4-14-15)3-6(12)7-2-5(10)9(11)16-7/h2,4,6H,3,12H2,1H3
InChIKeyMFXGBKSLOQRIOM-UHFFFAOYSA-N
MW366.08 g/mol
LogP2.64
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104997576) has the molecular formula C9H10Br2N4S and a molecular weight of 366.08 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104997576
Molecular FormulaC9H10Br2N4S
Molecular Weight366.08 g/mol
Exact Mass363.90
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1ncnc1CC(N)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H10Br2N4S/c1-15-8(13-4-14-15)3-6(12)7-2-5(10)9(11)16-7/h2,4,6H,3,12H2,1H3
InChIKeyMFXGBKSLOQRIOM-UHFFFAOYSA-N
XLogP2.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.08
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997938
N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997493
1-(5-methylthiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997957
1-(4,5-dibromothiophen-2-yl)-2-(1-propylimidazol-2-yl)ethanamine
CID 105012264
(1S)-1-(4,5-dibromothiophen-2-yl)propan-1-amine
CID 82758330
2-(2-methyl-1,2,4-triazol-3-yl)-1-(thiadiazol-4-yl)ethanamine
CID 105159397
2-(2-methyl-1,2,4-triazol-3-yl)-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 105159499
(1S)-1-(4,5-dibromothiophen-2-yl)-3-methylbutan-1-amine
CID 131013810
2-(4-bromophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
CID 80532924
1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002266
2-amino-2-(4,5-dibromothiophen-2-yl)ethanol
CID 103846013
(1R)-1-(4,5-dibromothiophen-2-yl)-4-methylpentan-1-amine
CID 171215563

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 104997576) is 1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1ncnc1CC(N)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is MFXGBKSLOQRIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2N4S/c1-15-8(13-4-14-15)3-6(12)7-2-5(10)9(11)16-7/h2,4,6H,3,12H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 366.08 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104997576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).