2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine

C21H16ClF3N4OS — CID 46245523

IUPAC2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine
SMILESFC(F)(F)c1cc(CSc2nnc(Cc3ccccn3)n2Cc2ccco2)ccc1Cl
InChIInChI=1S/C21H16ClF3N4OS/c22-18-7-6-14(10-17(18)21(23,24)25)13-31-20-28-27-19(11-15-4-1-2-8-26-15)29(20)12-16-5-3-9-30-16/h1-10H,11-13H2
InChIKeySNCCIHBMNKELBX-UHFFFAOYSA-N
MW464.90 g/mol
LogP5.87
Rot. Bonds7

About 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine

2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine (PubChem CID 46245523) has the molecular formula C21H16ClF3N4OS and a molecular weight of 464.90 g/mol. Its IUPAC name is 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine
PubChem CID46245523
Molecular FormulaC21H16ClF3N4OS
Molecular Weight464.90 g/mol
Exact Mass464.07
IUPAC Name2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine
SMILESFC(F)(F)c1cc(CSc2nnc(Cc3ccccn3)n2Cc2ccco2)ccc1Cl
InChIInChI=1S/C21H16ClF3N4OS/c22-18-7-6-14(10-17(18)21(23,24)25)13-31-20-28-27-19(11-15-4-1-2-8-26-15)29(20)12-16-5-3-9-30-16/h1-10H,11-13H2
InChIKeySNCCIHBMNKELBX-UHFFFAOYSA-N
XLogP5.87
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine with MolForge

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Related Compounds

2-[5-[(3,4-Dichlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 44601470
probe 1.1 [PMID: 24187130]
CID 46245518
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(naphthalen-2-yl)ethanone
CID 662419
1-(4-chlorophenyl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 663010
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
3-{5-[(2,4-dichlorobenzyl)sulfanyl]-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}pyridine
CID 662199
3-[(4-Fluorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 662653
N-(4-chloro-2-methoxy-5-methylphenyl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 662733
3-[(2-Chlorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 663119
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2084543

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine?
The IUPAC name of 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine (CID 46245523) is 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine.
What is the SMILES notation for 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine?
The canonical SMILES for 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine is FC(F)(F)c1cc(CSc2nnc(Cc3ccccn3)n2Cc2ccco2)ccc1Cl.
What is the InChIKey of 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine?
The InChIKey is SNCCIHBMNKELBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4OS/c22-18-7-6-14(10-17(18)21(23,24)25)13-31-20-28-27-19(11-15-4-1-2-8-26-15)29(20)12-16-5-3-9-30-16/h1-10H,11-13H2.
What are the key properties of 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine?
2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine has a molecular weight of 464.90 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyridine is sourced from PubChem (CID 46245523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).