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

C10H13FN6S — CID 80888934

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2nnc(C)n2C)n1
InChIInChI=1S/C10H13FN6S/c1-4-12-9-13-5-7(11)8(14-9)18-10-16-15-6(2)17(10)3/h5H,4H2,1-3H3,(H,12,13,14)
InChIKeyDOVAMMQXRNPWFO-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.64
Rot. Bonds4

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine (PubChem CID 80888934) has the molecular formula C10H13FN6S and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine
PubChem CID80888934
Molecular FormulaC10H13FN6S
Molecular Weight268.32 g/mol
Exact Mass268.09
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2nnc(C)n2C)n1
InChIInChI=1S/C10H13FN6S/c1-4-12-9-13-5-7(11)8(14-9)18-10-16-15-6(2)17(10)3/h5H,4H2,1-3H3,(H,12,13,14)
InChIKeyDOVAMMQXRNPWFO-UHFFFAOYSA-N
XLogP1.64
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.64
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]-N-ethyl-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine (CID 80888934) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine is CCNc1ncc(F)c(Sc2nnc(C)n2C)n1.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine?
The InChIKey is DOVAMMQXRNPWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN6S/c1-4-12-9-13-5-7(11)8(14-9)18-10-16-15-6(2)17(10)3/h5H,4H2,1-3H3,(H,12,13,14).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine has a molecular weight of 268.32 g/mol, XLogP of 1.64, 4 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]-N-ethyl-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80888934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).