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

C8H9FN6S — CID 80889287

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine
SMILESCc1nnc(Sc2nc(N)ncc2F)n1C
InChIInChI=1S/C8H9FN6S/c1-4-13-14-8(15(4)2)16-6-5(9)3-11-7(10)12-6/h3H,1-2H3,(H2,10,11,12)
InChIKeyCVWTXORJSZOBFX-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.79
Rot. Bonds2

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine (PubChem CID 80889287) has the molecular formula C8H9FN6S and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine
PubChem CID80889287
Molecular FormulaC8H9FN6S
Molecular Weight240.27 g/mol
Exact Mass240.06
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine
SMILESCc1nnc(Sc2nc(N)ncc2F)n1C
InChIInChI=1S/C8H9FN6S/c1-4-13-14-8(15(4)2)16-6-5(9)3-11-7(10)12-6/h3H,1-2H3,(H2,10,11,12)
InChIKeyCVWTXORJSZOBFX-UHFFFAOYSA-N
XLogP0.79
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine (CID 80889287) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine is Cc1nnc(Sc2nc(N)ncc2F)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine?
The InChIKey is CVWTXORJSZOBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN6S/c1-4-13-14-8(15(4)2)16-6-5(9)3-11-7(10)12-6/h3H,1-2H3,(H2,10,11,12).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine has a molecular weight of 240.27 g/mol, XLogP of 0.79, 2 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-fluoropyrimidin-2-amine is sourced from PubChem (CID 80889287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).