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

C11H15FN6S — CID 80889536

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(Sc2nnc(C)n2C)n1
InChIInChI=1S/C11H15FN6S/c1-4-5-13-10-14-6-8(12)9(15-10)19-11-17-16-7(2)18(11)3/h6H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyFBTKCIUGIPCDBF-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.03
Rot. Bonds5

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine (PubChem CID 80889536) has the molecular formula C11H15FN6S and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine
PubChem CID80889536
Molecular FormulaC11H15FN6S
Molecular Weight282.35 g/mol
Exact Mass282.11
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(Sc2nnc(C)n2C)n1
InChIInChI=1S/C11H15FN6S/c1-4-5-13-10-14-6-8(12)9(15-10)19-11-17-16-7(2)18(11)3/h6H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyFBTKCIUGIPCDBF-UHFFFAOYSA-N
XLogP2.03
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.03
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-propylpyrimidin-2-amine?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine (CID 80889536) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine is CCCNc1ncc(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-propylpyrimidin-2-amine?
The InChIKey is FBTKCIUGIPCDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN6S/c1-4-5-13-10-14-6-8(12)9(15-10)19-11-17-16-7(2)18(11)3/h6H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine has a molecular weight of 282.35 g/mol, XLogP of 2.03, 5 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-propylpyrimidin-2-amine is sourced from PubChem (CID 80889536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).