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

C13H17BrN4S — CID 82690206

IUPAC2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCCCc1ncn[nH]1
InChIInChI=1S/C13H17BrN4S/c14-12-7-9-10(3-1-4-11(9)19-12)15-6-2-5-13-16-8-17-18-13/h7-8,10,15H,1-6H2,(H,16,17,18)
InChIKeyOHNXUFUKUVABGC-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.23
Rot. Bonds5

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

2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690206) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690206
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCCCc1ncn[nH]1
InChIInChI=1S/C13H17BrN4S/c14-12-7-9-10(3-1-4-11(9)19-12)15-6-2-5-13-16-8-17-18-13/h7-8,10,15H,1-6H2,(H,16,17,18)
InChIKeyOHNXUFUKUVABGC-UHFFFAOYSA-N
XLogP3.23
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690206) is 2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Brc1cc2c(s1)CCCC2NCCCc1ncn[nH]1.
What is the InChIKey of 2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is OHNXUFUKUVABGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c14-12-7-9-10(3-1-4-11(9)19-12)15-6-2-5-13-16-8-17-18-13/h7-8,10,15H,1-6H2,(H,16,17,18).
What are the key properties of 2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 341.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).