1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C15H18F3N5OS — CID 72906856

IUPAC1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCC(NC(=O)Nc1cccc(SC(F)(F)F)c1)c1nncn1C(C)C
InChIInChI=1S/C15H18F3N5OS/c1-9(2)23-8-19-22-13(23)10(3)20-14(24)21-11-5-4-6-12(7-11)25-15(16,17)18/h4-10H,1-3H3,(H2,20,21,24)
InChIKeyPLDUDZDZDDBJIZ-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.35
Rot. Bonds5

About 1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 72906856) has the molecular formula C15H18F3N5OS and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID72906856
Molecular FormulaC15H18F3N5OS
Molecular Weight373.40 g/mol
Exact Mass373.12
IUPAC Name1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCC(NC(=O)Nc1cccc(SC(F)(F)F)c1)c1nncn1C(C)C
InChIInChI=1S/C15H18F3N5OS/c1-9(2)23-8-19-22-13(23)10(3)20-14(24)21-11-5-4-6-12(7-11)25-15(16,17)18/h4-10H,1-3H3,(H2,20,21,24)
InChIKeyPLDUDZDZDDBJIZ-UHFFFAOYSA-N
XLogP4.35
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 72906856) is 1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is CC(NC(=O)Nc1cccc(SC(F)(F)F)c1)c1nncn1C(C)C.
What is the InChIKey of 1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is PLDUDZDZDDBJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5OS/c1-9(2)23-8-19-22-13(23)10(3)20-14(24)21-11-5-4-6-12(7-11)25-15(16,17)18/h4-10H,1-3H3,(H2,20,21,24).
What are the key properties of 1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 373.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 72906856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).