1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine

C7H7BrN4S — CID 79542195

IUPAC1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine
SMILESNc1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C7H7BrN4S/c8-5-1-6(13-4-5)2-12-3-7(9)10-11-12/h1,3-4H,2,9H2
InChIKeySBMATOITQOOPOH-UHFFFAOYSA-N
MW259.13 g/mol
LogP1.73
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine

1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine (PubChem CID 79542195) has the molecular formula C7H7BrN4S and a molecular weight of 259.13 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine
PubChem CID79542195
Molecular FormulaC7H7BrN4S
Molecular Weight259.13 g/mol
Exact Mass257.96
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine
SMILESNc1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C7H7BrN4S/c8-5-1-6(13-4-5)2-12-3-7(9)10-11-12/h1,3-4H,2,9H2
InChIKeySBMATOITQOOPOH-UHFFFAOYSA-N
XLogP1.73
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine (CID 79542195) is 1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine is Nc1cn(Cc2cc(Br)cs2)nn1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine?
The InChIKey is SBMATOITQOOPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4S/c8-5-1-6(13-4-5)2-12-3-7(9)10-11-12/h1,3-4H,2,9H2.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine?
1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine has a molecular weight of 259.13 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine is sourced from PubChem (CID 79542195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).