N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine

C8H9FN6S — CID 80884670

IUPACN-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2ncn[nH]2)n1
InChIInChI=1S/C8H9FN6S/c1-2-10-7-11-3-5(9)6(14-7)16-8-12-4-13-15-8/h3-4H,2H2,1H3,(H,10,11,14)(H,12,13,15)
InChIKeyAQTJZWQMMJPDCH-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.32
Rot. Bonds4

About N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine

N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine (PubChem CID 80884670) has the molecular formula C8H9FN6S and a molecular weight of 240.27 g/mol. Its IUPAC name is N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
PubChem CID80884670
Molecular FormulaC8H9FN6S
Molecular Weight240.27 g/mol
Exact Mass240.06
IUPAC NameN-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2ncn[nH]2)n1
InChIInChI=1S/C8H9FN6S/c1-2-10-7-11-3-5(9)6(14-7)16-8-12-4-13-15-8/h3-4H,2H2,1H3,(H,10,11,14)(H,12,13,15)
InChIKeyAQTJZWQMMJPDCH-UHFFFAOYSA-N
XLogP1.32
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The IUPAC name of N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine (CID 80884670) is N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine is CCNc1ncc(F)c(Sc2ncn[nH]2)n1.
What is the InChIKey of N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The InChIKey is AQTJZWQMMJPDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN6S/c1-2-10-7-11-3-5(9)6(14-7)16-8-12-4-13-15-8/h3-4H,2H2,1H3,(H,10,11,14)(H,12,13,15).
What are the key properties of N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine has a molecular weight of 240.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 80884670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).