1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C9H11BrN4S — CID 60979436

IUPAC1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1sccc1Br
InChIInChI=1S/C9H11BrN4S/c1-6(9-7(10)2-3-15-9)11-4-8-12-5-13-14-8/h2-3,5-6,11H,4H2,1H3,(H,12,13,14)
InChIKeyCFVOLJRJUIDSQM-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.48
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 60979436) has the molecular formula C9H11BrN4S and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID60979436
Molecular FormulaC9H11BrN4S
Molecular Weight287.19 g/mol
Exact Mass285.99
IUPAC Name1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1sccc1Br
InChIInChI=1S/C9H11BrN4S/c1-6(9-7(10)2-3-15-9)11-4-8-12-5-13-14-8/h2-3,5-6,11H,4H2,1H3,(H,12,13,14)
InChIKeyCFVOLJRJUIDSQM-UHFFFAOYSA-N
XLogP2.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 60979436) is 1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is CC(NCc1ncn[nH]1)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is CFVOLJRJUIDSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4S/c1-6(9-7(10)2-3-15-9)11-4-8-12-5-13-14-8/h2-3,5-6,11H,4H2,1H3,(H,12,13,14).
What are the key properties of 1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 287.19 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 60979436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).