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

C10H13FN6S — CID 80885514

IUPAC5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(Sc2n[nH]c(C)n2)n1
InChIInChI=1S/C10H13FN6S/c1-3-4-12-9-13-5-7(11)8(15-9)18-10-14-6(2)16-17-10/h5H,3-4H2,1-2H3,(H,12,13,15)(H,14,16,17)
InChIKeyYJRSJXHKCGTNMY-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.02
Rot. Bonds5

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

5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine (PubChem CID 80885514) has the molecular formula C10H13FN6S and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
PubChem CID80885514
Molecular FormulaC10H13FN6S
Molecular Weight268.32 g/mol
Exact Mass268.09
IUPAC Name5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(Sc2n[nH]c(C)n2)n1
InChIInChI=1S/C10H13FN6S/c1-3-4-12-9-13-5-7(11)8(15-9)18-10-14-6(2)16-17-10/h5H,3-4H2,1-2H3,(H,12,13,15)(H,14,16,17)
InChIKeyYJRSJXHKCGTNMY-UHFFFAOYSA-N
XLogP2.02
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine (CID 80885514) is 5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine is CCCNc1ncc(F)c(Sc2n[nH]c(C)n2)n1.
What is the InChIKey of 5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine?
The InChIKey is YJRSJXHKCGTNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN6S/c1-3-4-12-9-13-5-7(11)8(15-9)18-10-14-6(2)16-17-10/h5H,3-4H2,1-2H3,(H,12,13,15)(H,14,16,17).
What are the key properties of 5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine?
5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine has a molecular weight of 268.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80885514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).