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

C15H18F3N3S — CID 19716780

IUPAC3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCc1nnc(SCc2cccc(C(F)(F)F)c2)n1C(C)C
InChIInChI=1S/C15H18F3N3S/c1-4-13-19-20-14(21(13)10(2)3)22-9-11-6-5-7-12(8-11)15(16,17)18/h5-8,10H,4,9H2,1-3H3
InChIKeyQASRDUSNZRIRDU-UHFFFAOYSA-N
MW329.39 g/mol
LogP4.73
Rot. Bonds5

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

3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 19716780) has the molecular formula C15H18F3N3S and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID19716780
Molecular FormulaC15H18F3N3S
Molecular Weight329.39 g/mol
Exact Mass329.12
IUPAC Name3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCc1nnc(SCc2cccc(C(F)(F)F)c2)n1C(C)C
InChIInChI=1S/C15H18F3N3S/c1-4-13-19-20-14(21(13)10(2)3)22-9-11-6-5-7-12(8-11)15(16,17)18/h5-8,10H,4,9H2,1-3H3
InChIKeyQASRDUSNZRIRDU-UHFFFAOYSA-N
XLogP4.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724445
3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2394303
3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46822650
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52529564
3-[(3,5-dimethylphenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 21165865
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046
3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17384031
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 19716780) is 3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is CCc1nnc(SCc2cccc(C(F)(F)F)c2)n1C(C)C.
What is the InChIKey of 3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is QASRDUSNZRIRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3S/c1-4-13-19-20-14(21(13)10(2)3)22-9-11-6-5-7-12(8-11)15(16,17)18/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 329.39 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19716780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).