4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine

C12H13FN6S — CID 80873220

IUPAC4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine
SMILESNc1ncc(F)c(Sc2nnc(C3CC3)n2C2CC2)n1
InChIInChI=1S/C12H13FN6S/c13-8-5-15-11(14)16-10(8)20-12-18-17-9(6-1-2-6)19(12)7-3-4-7/h5-7H,1-4H2,(H2,14,15,16)
InChIKeyKEPGYDRXOHVEND-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.15
Rot. Bonds4

About 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine (PubChem CID 80873220) has the molecular formula C12H13FN6S and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine
PubChem CID80873220
Molecular FormulaC12H13FN6S
Molecular Weight292.34 g/mol
Exact Mass292.09
IUPAC Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine
SMILESNc1ncc(F)c(Sc2nnc(C3CC3)n2C2CC2)n1
InChIInChI=1S/C12H13FN6S/c13-8-5-15-11(14)16-10(8)20-12-18-17-9(6-1-2-6)19(12)7-3-4-7/h5-7H,1-4H2,(H2,14,15,16)
InChIKeyKEPGYDRXOHVEND-UHFFFAOYSA-N
XLogP2.15
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine (CID 80873220) is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine is Nc1ncc(F)c(Sc2nnc(C3CC3)n2C2CC2)n1.
What is the InChIKey of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine?
The InChIKey is KEPGYDRXOHVEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN6S/c13-8-5-15-11(14)16-10(8)20-12-18-17-9(6-1-2-6)19(12)7-3-4-7/h5-7H,1-4H2,(H2,14,15,16).
What are the key properties of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine?
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine has a molecular weight of 292.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80873220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).