3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C20H19ClF3N3S2 — CID 3812547

IUPAC3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19ClF3N3S2/c1-2-27-18(13-28-11-14-5-9-17(21)10-6-14)25-26-19(27)29-12-15-3-7-16(8-4-15)20(22,23)24/h3-10H,2,11-13H2,1H3
InChIKeyHBOKACGQZFCSFT-UHFFFAOYSA-N
MW457.97 g/mol
LogP6.70
Rot. Bonds8

About 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 3812547) has the molecular formula C20H19ClF3N3S2 and a molecular weight of 457.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID3812547
Molecular FormulaC20H19ClF3N3S2
Molecular Weight457.97 g/mol
Exact Mass457.07
IUPAC Name3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19ClF3N3S2/c1-2-27-18(13-28-11-14-5-9-17(21)10-6-14)25-26-19(27)29-12-15-3-7-16(8-4-15)20(22,23)24/h3-10H,2,11-13H2,1H3
InChIKeyHBOKACGQZFCSFT-UHFFFAOYSA-N
XLogP6.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.97
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 1483476
3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 3779445
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 3744425
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2206139
4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
CID 1082168
2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294693
3-butyl-4-[(4-nitrophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 10366493
5-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 55861305
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126367448
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1021941
3-[(4-chlorophenoxy)methyl]-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4641181
4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1434463

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 3812547) is 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is CCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is HBOKACGQZFCSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3S2/c1-2-27-18(13-28-11-14-5-9-17(21)10-6-14)25-26-19(27)29-12-15-3-7-16(8-4-15)20(22,23)24/h3-10H,2,11-13H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 457.97 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 3812547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).