5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine

C11H11BrN4S — CID 103098627

IUPAC5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine
SMILESNc1nc(Br)n(CC2CSc3ccccc32)n1
InChIInChI=1S/C11H11BrN4S/c12-10-14-11(13)15-16(10)5-7-6-17-9-4-2-1-3-8(7)9/h1-4,7H,5-6H2,(H2,13,15)
InChIKeyGTSMYFIZGZDYIO-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.51
Rot. Bonds2

About 5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine

5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine (PubChem CID 103098627) has the molecular formula C11H11BrN4S and a molecular weight of 311.21 g/mol. Its IUPAC name is 5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine
PubChem CID103098627
Molecular FormulaC11H11BrN4S
Molecular Weight311.21 g/mol
Exact Mass309.99
IUPAC Name5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine
SMILESNc1nc(Br)n(CC2CSc3ccccc32)n1
InChIInChI=1S/C11H11BrN4S/c12-10-14-11(13)15-16(10)5-7-6-17-9-4-2-1-3-8(7)9/h1-4,7H,5-6H2,(H2,13,15)
InChIKeyGTSMYFIZGZDYIO-UHFFFAOYSA-N
XLogP2.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine (CID 103098627) is 5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine is Nc1nc(Br)n(CC2CSc3ccccc32)n1.
What is the InChIKey of 5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine?
The InChIKey is GTSMYFIZGZDYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4S/c12-10-14-11(13)15-16(10)5-7-6-17-9-4-2-1-3-8(7)9/h1-4,7H,5-6H2,(H2,13,15).
What are the key properties of 5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine?
5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine has a molecular weight of 311.21 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 103098627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).