3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine

C7H6BrClN6S — CID 139235240

IUPAC3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ncnc(Cl)c2Br)n1N
InChIInChI=1S/C7H6BrClN6S/c1-3-13-14-7(15(3)10)16-6-4(8)5(9)11-2-12-6/h2H,10H2,1H3
InChIKeyCXYQBPYCQYJYLS-UHFFFAOYSA-N
MW321.59 g/mol
LogP1.66
Rot. Bonds2

About 3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine

3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine (PubChem CID 139235240) has the molecular formula C7H6BrClN6S and a molecular weight of 321.59 g/mol. Its IUPAC name is 3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
PubChem CID139235240
Molecular FormulaC7H6BrClN6S
Molecular Weight321.59 g/mol
Exact Mass319.92
IUPAC Name3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ncnc(Cl)c2Br)n1N
InChIInChI=1S/C7H6BrClN6S/c1-3-13-14-7(15(3)10)16-6-4(8)5(9)11-2-12-6/h2H,10H2,1H3
InChIKeyCXYQBPYCQYJYLS-UHFFFAOYSA-N
XLogP1.66
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.59
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine (CID 139235240) is 3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine is Cc1nnc(Sc2ncnc(Cl)c2Br)n1N.
What is the InChIKey of 3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is CXYQBPYCQYJYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClN6S/c1-3-13-14-7(15(3)10)16-6-4(8)5(9)11-2-12-6/h2H,10H2,1H3.
What are the key properties of 3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 321.59 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 139235240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).