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

C12H17FN6OS — CID 80882669

IUPAC3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCCNc1ncc(F)c(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C12H17FN6OS/c1-4-5-14-10-15-6-8(13)9(16-10)21-12-18-17-11(20)19(12)7(2)3/h6-7H,4-5H2,1-3H3,(H,17,20)(H,14,15,16)
InChIKeyRTAAFYYVEQOQHK-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.05
Rot. Bonds6

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

3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 80882669) has the molecular formula C12H17FN6OS and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID80882669
Molecular FormulaC12H17FN6OS
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCCNc1ncc(F)c(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C12H17FN6OS/c1-4-5-14-10-15-6-8(13)9(16-10)21-12-18-17-11(20)19(12)7(2)3/h6-7H,4-5H2,1-3H3,(H,17,20)(H,14,15,16)
InChIKeyRTAAFYYVEQOQHK-UHFFFAOYSA-N
XLogP2.05
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 80882669) is 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCCNc1ncc(F)c(Sc2n[nH]c(=O)n2C(C)C)n1.
What is the InChIKey of 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is RTAAFYYVEQOQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN6OS/c1-4-5-14-10-15-6-8(13)9(16-10)21-12-18-17-11(20)19(12)7(2)3/h6-7H,4-5H2,1-3H3,(H,17,20)(H,14,15,16).
What are the key properties of 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 312.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80882669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).