4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine

C10H9F4N5S — CID 70842877

IUPAC4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(CCSc1cc(-n2cncn2)ncn1)C(F)(F)F
InChIInChI=1S/C10H9F4N5S/c11-7(10(12,13)14)1-2-20-9-3-8(16-5-17-9)19-6-15-4-18-19/h3-7H,1-2H2
InChIKeyZYOWUBZETPVPRP-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.44
Rot. Bonds5

About 4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine

4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 70842877) has the molecular formula C10H9F4N5S and a molecular weight of 307.28 g/mol. Its IUPAC name is 4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID70842877
Molecular FormulaC10H9F4N5S
Molecular Weight307.28 g/mol
Exact Mass307.05
IUPAC Name4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(CCSc1cc(-n2cncn2)ncn1)C(F)(F)F
InChIInChI=1S/C10H9F4N5S/c11-7(10(12,13)14)1-2-20-9-3-8(16-5-17-9)19-6-15-4-18-19/h3-7H,1-2H2
InChIKeyZYOWUBZETPVPRP-UHFFFAOYSA-N
XLogP2.44
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine 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-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 70842877) is 4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine is FC(CCSc1cc(-n2cncn2)ncn1)C(F)(F)F.
What is the InChIKey of 4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is ZYOWUBZETPVPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N5S/c11-7(10(12,13)14)1-2-20-9-3-8(16-5-17-9)19-6-15-4-18-19/h3-7H,1-2H2.
What are the key properties of 4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine?
4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 307.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4,4-tetrafluorobutylsulfanyl)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 70842877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).