4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine

C9H11FN6S — CID 80889369

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Sc2nnc(C)n2C)n1
InChIInChI=1S/C9H11FN6S/c1-5-14-15-9(16(5)3)17-7-6(10)4-12-8(11-2)13-7/h4H,1-3H3,(H,11,12,13)
InChIKeyGORDXJHMEGRAOW-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.25
Rot. Bonds3

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine (PubChem CID 80889369) has the molecular formula C9H11FN6S and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine
PubChem CID80889369
Molecular FormulaC9H11FN6S
Molecular Weight254.29 g/mol
Exact Mass254.07
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Sc2nnc(C)n2C)n1
InChIInChI=1S/C9H11FN6S/c1-5-14-15-9(16(5)3)17-7-6(10)4-12-8(11-2)13-7/h4H,1-3H3,(H,11,12,13)
InChIKeyGORDXJHMEGRAOW-UHFFFAOYSA-N
XLogP1.25
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine (CID 80889369) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine is CNc1ncc(F)c(Sc2nnc(C)n2C)n1.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine?
The InChIKey is GORDXJHMEGRAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6S/c1-5-14-15-9(16(5)3)17-7-6(10)4-12-8(11-2)13-7/h4H,1-3H3,(H,11,12,13).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine has a molecular weight of 254.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80889369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).