4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C13H14F3N3OS — CID 39965234

IUPAC4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCOCCn1cnnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3OS/c1-20-6-5-19-9-17-18-12(19)21-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7,9H,5-6,8H2,1H3
InChIKeyBCMNNTYMMRYHPB-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.24
Rot. Bonds6

About 4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 39965234) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID39965234
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCOCCn1cnnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3OS/c1-20-6-5-19-9-17-18-12(19)21-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7,9H,5-6,8H2,1H3
InChIKeyBCMNNTYMMRYHPB-UHFFFAOYSA-N
XLogP3.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,5-Dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 39959102
4-Methyl-3-[(3-methylphenyl)methylthio]-1,2,4-triazole
CID 6465462
4-[[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 29912858
3-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45675107
3-[(3-Fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45675112
3-[(2-Fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45675231
3-[1-(4-Fluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45792868
3-[(4-Fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45837934
4-(2-Methoxyethyl)-3-(2,2,2-trifluoro-1-phenylethyl)sulfanyl-1,2,4-triazole
CID 53609052
3-[2-(4-Methylphenyl)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 56793365
3-[1-(4-Fluorophenyl)propylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 56793788
3-[(1E)-3-[3-(difluoromethyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole
CID 134185461

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 39965234) is 4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is COCCn1cnnc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is BCMNNTYMMRYHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-20-6-5-19-9-17-18-12(19)21-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 317.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 39965234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).