1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine

C6H6BrN5S — CID 165480801

IUPAC1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine
SMILESNc1cn(Cc2sncc2Br)nn1
InChIInChI=1S/C6H6BrN5S/c7-4-1-9-13-5(4)2-12-3-6(8)10-11-12/h1,3H,2,8H2
InChIKeyFJSJHVQNADHDMV-UHFFFAOYSA-N
MW260.12 g/mol
LogP1.13
Rot. Bonds2

About 1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine

1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine (PubChem CID 165480801) has the molecular formula C6H6BrN5S and a molecular weight of 260.12 g/mol. Its IUPAC name is 1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine.

Molecular Properties

Compound Name1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine
PubChem CID165480801
Molecular FormulaC6H6BrN5S
Molecular Weight260.12 g/mol
Exact Mass258.95
IUPAC Name1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine
SMILESNc1cn(Cc2sncc2Br)nn1
InChIInChI=1S/C6H6BrN5S/c7-4-1-9-13-5(4)2-12-3-6(8)10-11-12/h1,3H,2,8H2
InChIKeyFJSJHVQNADHDMV-UHFFFAOYSA-N
XLogP1.13
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine?
The IUPAC name of 1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine (CID 165480801) is 1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine.
What is the SMILES notation for 1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine?
The canonical SMILES for 1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine is Nc1cn(Cc2sncc2Br)nn1.
What is the InChIKey of 1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine?
The InChIKey is FJSJHVQNADHDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN5S/c7-4-1-9-13-5(4)2-12-3-6(8)10-11-12/h1,3H,2,8H2.
What are the key properties of 1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine?
1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine has a molecular weight of 260.12 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,2-thiazol-5-yl)methyl]triazol-4-amine is sourced from PubChem (CID 165480801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).