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

C8H9FN6S — CID 80886066

IUPAC5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCNc1ncc(F)c(Sc2n[nH]c(C)n2)n1
InChIInChI=1S/C8H9FN6S/c1-4-12-8(15-14-4)16-6-5(9)3-11-7(10-2)13-6/h3H,1-2H3,(H,10,11,13)(H,12,14,15)
InChIKeyZGWMJEWNNIRFRJ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.24
Rot. Bonds3

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

5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (PubChem CID 80886066) has the molecular formula C8H9FN6S and a molecular weight of 240.27 g/mol. Its IUPAC name is 5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
PubChem CID80886066
Molecular FormulaC8H9FN6S
Molecular Weight240.27 g/mol
Exact Mass240.06
IUPAC Name5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCNc1ncc(F)c(Sc2n[nH]c(C)n2)n1
InChIInChI=1S/C8H9FN6S/c1-4-12-8(15-14-4)16-6-5(9)3-11-7(10-2)13-6/h3H,1-2H3,(H,10,11,13)(H,12,14,15)
InChIKeyZGWMJEWNNIRFRJ-UHFFFAOYSA-N
XLogP1.24
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (CID 80886066) is 5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is CNc1ncc(F)c(Sc2n[nH]c(C)n2)n1.
What is the InChIKey of 5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The InChIKey is ZGWMJEWNNIRFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN6S/c1-4-12-8(15-14-4)16-6-5(9)3-11-7(10-2)13-6/h3H,1-2H3,(H,10,11,13)(H,12,14,15).
What are the key properties of 5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine has a molecular weight of 240.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 80886066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).