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

C6H5FN6S — CID 80885174

IUPAC5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
SMILESNc1ncc(F)c(Sc2ncn[nH]2)n1
InChIInChI=1S/C6H5FN6S/c7-3-1-9-5(8)12-4(3)14-6-10-2-11-13-6/h1-2H,(H2,8,9,12)(H,10,11,13)
InChIKeySNBTWWYDIQOXKN-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.47
Rot. Bonds2

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

5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine (PubChem CID 80885174) has the molecular formula C6H5FN6S and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
PubChem CID80885174
Molecular FormulaC6H5FN6S
Molecular Weight212.21 g/mol
Exact Mass212.03
IUPAC Name5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
SMILESNc1ncc(F)c(Sc2ncn[nH]2)n1
InChIInChI=1S/C6H5FN6S/c7-3-1-9-5(8)12-4(3)14-6-10-2-11-13-6/h1-2H,(H2,8,9,12)(H,10,11,13)
InChIKeySNBTWWYDIQOXKN-UHFFFAOYSA-N
XLogP0.47
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine (CID 80885174) is 5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine is Nc1ncc(F)c(Sc2ncn[nH]2)n1.
What is the InChIKey of 5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The InChIKey is SNBTWWYDIQOXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN6S/c7-3-1-9-5(8)12-4(3)14-6-10-2-11-13-6/h1-2H,(H2,8,9,12)(H,10,11,13).
What are the key properties of 5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine has a molecular weight of 212.21 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 80885174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).