4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

C14H9ClF3N5S2 — CID 118121882

IUPAC4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCSc1nc(Cl)cc(Sc2n[nH]c(-c3cccc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C14H9ClF3N5S2/c1-24-12-19-9(15)6-10(20-12)25-13-21-11(22-23-13)7-3-2-4-8(5-7)14(16,17)18/h2-6H,1H3,(H,21,22,23)
InChIKeyVMMWOICCTRUCSS-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.81
Rot. Bonds4

About 4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 118121882) has the molecular formula C14H9ClF3N5S2 and a molecular weight of 403.84 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
PubChem CID118121882
Molecular FormulaC14H9ClF3N5S2
Molecular Weight403.84 g/mol
Exact Mass402.99
IUPAC Name4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCSc1nc(Cl)cc(Sc2n[nH]c(-c3cccc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C14H9ClF3N5S2/c1-24-12-19-9(15)6-10(20-12)25-13-21-11(22-23-13)7-3-2-4-8(5-7)14(16,17)18/h2-6H,1H3,(H,21,22,23)
InChIKeyVMMWOICCTRUCSS-UHFFFAOYSA-N
XLogP4.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]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-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 118121882) is 4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is CSc1nc(Cl)cc(Sc2n[nH]c(-c3cccc(C(F)(F)F)c3)n2)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The InChIKey is VMMWOICCTRUCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N5S2/c1-24-12-19-9(15)6-10(20-12)25-13-21-11(22-23-13)7-3-2-4-8(5-7)14(16,17)18/h2-6H,1H3,(H,21,22,23).
What are the key properties of 4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 403.84 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is sourced from PubChem (CID 118121882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).