5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine

C10H13BrN6S — CID 113432001

IUPAC5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Br)c(Sc2ncnn2C)n1
InChIInChI=1S/C10H13BrN6S/c1-3-4-12-9-13-5-7(11)8(16-9)18-10-14-6-15-17(10)2/h5-6H,3-4H2,1-2H3,(H,12,13,16)
InChIKeyREVDYGOKOWBNOE-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.34
Rot. Bonds5

About 5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine

5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine (PubChem CID 113432001) has the molecular formula C10H13BrN6S and a molecular weight of 329.23 g/mol. Its IUPAC name is 5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
PubChem CID113432001
Molecular FormulaC10H13BrN6S
Molecular Weight329.23 g/mol
Exact Mass328.01
IUPAC Name5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Br)c(Sc2ncnn2C)n1
InChIInChI=1S/C10H13BrN6S/c1-3-4-12-9-13-5-7(11)8(16-9)18-10-14-6-15-17(10)2/h5-6H,3-4H2,1-2H3,(H,12,13,16)
InChIKeyREVDYGOKOWBNOE-UHFFFAOYSA-N
XLogP2.34
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-4-(1,3-oxazol-2-ylsulfanyl)-N-propylpyrimidin-2-amine
CID 106928329
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-7H-purin-2-amine
CID 114788474
5-bromo-N-propyl-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
CID 80889111
5-ethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-4-amine
CID 104604989
5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
CID 80882687
5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 80892183
4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine
CID 80873963
5-bromo-4-[(4-chlorophenyl)methylsulfanyl]-N-propylpyrimidin-2-amine
CID 114793039
5-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
CID 80882353
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
5-bromo-4-propoxy-N-propylpyrimidin-2-amine
CID 80865318
N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
CID 104604948

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine (CID 113432001) is 5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine is CCCNc1ncc(Br)c(Sc2ncnn2C)n1.
What is the InChIKey of 5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine?
The InChIKey is REVDYGOKOWBNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN6S/c1-3-4-12-9-13-5-7(11)8(16-9)18-10-14-6-15-17(10)2/h5-6H,3-4H2,1-2H3,(H,12,13,16).
What are the key properties of 5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine?
5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine has a molecular weight of 329.23 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine is sourced from PubChem (CID 113432001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).