3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine

C15H8ClF6N5S — CID 133277092

IUPAC3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)Cn1c(Sc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C15H8ClF6N5S/c16-10-5-9(15(20,21)22)6-24-12(10)28-13-26-25-11(8-1-3-23-4-2-8)27(13)7-14(17,18)19/h1-6H,7H2
InChIKeyVCEZAULXCQKMCR-UHFFFAOYSA-N
MW439.77 g/mol
LogP5.12
Rot. Bonds4

About 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 133277092) has the molecular formula C15H8ClF6N5S and a molecular weight of 439.77 g/mol. Its IUPAC name is 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID133277092
Molecular FormulaC15H8ClF6N5S
Molecular Weight439.77 g/mol
Exact Mass439.01
IUPAC Name3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)Cn1c(Sc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C15H8ClF6N5S/c16-10-5-9(15(20,21)22)6-24-12(10)28-13-26-25-11(8-1-3-23-4-2-8)27(13)7-14(17,18)19/h1-6H,7H2
InChIKeyVCEZAULXCQKMCR-UHFFFAOYSA-N
XLogP5.12
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine with MolForge

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Related Compounds

3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine
CID 55465351
4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 133329054
3-chloro-2-(1-phenylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 1474303
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 17457054
3-chloro-2-(1-phenyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 2460313
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid
CID 46926734
(2R)-N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 94815531
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 1476279
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1471178
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline
CID 61371607
2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide
CID 169367812
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine (CID 133277092) is 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine is FC(F)(F)Cn1c(Sc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccncc1.
What is the InChIKey of 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is VCEZAULXCQKMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF6N5S/c16-10-5-9(15(20,21)22)6-24-12(10)28-13-26-25-11(8-1-3-23-4-2-8)27(13)7-14(17,18)19/h1-6H,7H2.
What are the key properties of 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 439.77 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 133277092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).