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

C8H5ClF3N5S — CID 106768694

IUPAC4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine
SMILESCc1nc(Sc2cc(Cl)nc(C(F)(F)F)n2)n[nH]1
InChIInChI=1S/C8H5ClF3N5S/c1-3-13-7(17-16-3)18-5-2-4(9)14-6(15-5)8(10,11)12/h2H,1H3,(H,13,16,17)
InChIKeyXCAYOMKKHUIYLQ-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.73
Rot. Bonds2

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

4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 106768694) has the molecular formula C8H5ClF3N5S and a molecular weight of 295.68 g/mol. Its IUPAC name is 4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine
PubChem CID106768694
Molecular FormulaC8H5ClF3N5S
Molecular Weight295.68 g/mol
Exact Mass294.99
IUPAC Name4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine
SMILESCc1nc(Sc2cc(Cl)nc(C(F)(F)F)n2)n[nH]1
InChIInChI=1S/C8H5ClF3N5S/c1-3-13-7(17-16-3)18-5-2-4(9)14-6(15-5)8(10,11)12/h2H,1H3,(H,13,16,17)
InChIKeyXCAYOMKKHUIYLQ-UHFFFAOYSA-N
XLogP2.73
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine (CID 106768694) is 4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine is Cc1nc(Sc2cc(Cl)nc(C(F)(F)F)n2)n[nH]1.
What is the InChIKey of 4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is XCAYOMKKHUIYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3N5S/c1-3-13-7(17-16-3)18-5-2-4(9)14-6(15-5)8(10,11)12/h2H,1H3,(H,13,16,17).
What are the key properties of 4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine?
4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 295.68 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 106768694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).