4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one

C12H15FN6OS — CID 80883681

IUPAC4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNc1ncc(F)c(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C12H15FN6OS/c1-2-5-14-10-15-6-8(13)9(16-10)21-12-18-17-11(20)19(12)7-3-4-7/h6-7H,2-5H2,1H3,(H,17,20)(H,14,15,16)
InChIKeyBZNRSYOFUFVKAE-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.81
Rot. Bonds6

About 4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 80883681) has the molecular formula C12H15FN6OS and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID80883681
Molecular FormulaC12H15FN6OS
Molecular Weight310.36 g/mol
Exact Mass310.10
IUPAC Name4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNc1ncc(F)c(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C12H15FN6OS/c1-2-5-14-10-15-6-8(13)9(16-10)21-12-18-17-11(20)19(12)7-3-4-7/h6-7H,2-5H2,1H3,(H,17,20)(H,14,15,16)
InChIKeyBZNRSYOFUFVKAE-UHFFFAOYSA-N
XLogP1.81
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 80883681) is 4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is CCCNc1ncc(F)c(Sc2n[nH]c(=O)n2C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is BZNRSYOFUFVKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN6OS/c1-2-5-14-10-15-6-8(13)9(16-10)21-12-18-17-11(20)19(12)7-3-4-7/h6-7H,2-5H2,1H3,(H,17,20)(H,14,15,16).
What are the key properties of 4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80883681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).