[5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate

C15H17F3N4O2S — CID 2743363

IUPAC[5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate
SMILESCC(C)Sc1nnc(OC(=O)N(C)C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O2S/c1-9(2)25-13-20-19-12(24-14(23)21(3)4)22(13)11-7-5-6-10(8-11)15(16,17)18/h5-9H,1-4H3
InChIKeyDYFGILXVQKLYKH-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.85
Rot. Bonds4

About [5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate

[5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate (PubChem CID 2743363) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is [5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate
PubChem CID2743363
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name[5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate
SMILESCC(C)Sc1nnc(OC(=O)N(C)C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O2S/c1-9(2)25-13-20-19-12(24-14(23)21(3)4)22(13)11-7-5-6-10(8-11)15(16,17)18/h5-9H,1-4H3
InChIKeyDYFGILXVQKLYKH-UHFFFAOYSA-N
XLogP3.85
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate (CID 2743363) is [5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate is CC(C)Sc1nnc(OC(=O)N(C)C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
The InChIKey is DYFGILXVQKLYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c1-9(2)25-13-20-19-12(24-14(23)21(3)4)22(13)11-7-5-6-10(8-11)15(16,17)18/h5-9H,1-4H3.
What are the key properties of [5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
[5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate has a molecular weight of 374.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2743363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).