2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H17BrN4S — CID 82690491

IUPAC2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCn1cnnc1CCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C13H17BrN4S/c1-18-8-16-17-13(18)5-6-15-10-3-2-4-11-9(10)7-12(14)19-11/h7-8,10,15H,2-6H2,1H3
InChIKeySDQJBGWIBITBMN-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.85
Rot. Bonds4

About 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690491) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690491
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCn1cnnc1CCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C13H17BrN4S/c1-18-8-16-17-13(18)5-6-15-10-3-2-4-11-9(10)7-12(14)19-11/h7-8,10,15H,2-6H2,1H3
InChIKeySDQJBGWIBITBMN-UHFFFAOYSA-N
XLogP2.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690491) is 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cn1cnnc1CCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SDQJBGWIBITBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-18-8-16-17-13(18)5-6-15-10-3-2-4-11-9(10)7-12(14)19-11/h7-8,10,15H,2-6H2,1H3.
What are the key properties of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 341.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).