1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C15H18F3N5OS — CID 72888467

IUPAC1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCc1nc(C)n(CCCNC(=O)Nc2cccc(SC(F)(F)F)c2)n1
InChIInChI=1S/C15H18F3N5OS/c1-10-20-11(2)23(22-10)8-4-7-19-14(24)21-12-5-3-6-13(9-12)25-15(16,17)18/h3,5-6,9H,4,7-8H2,1-2H3,(H2,19,21,24)
InChIKeyVVULAUSYMDKCMF-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.72
Rot. Bonds6

About 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 72888467) has the molecular formula C15H18F3N5OS and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID72888467
Molecular FormulaC15H18F3N5OS
Molecular Weight373.40 g/mol
Exact Mass373.12
IUPAC Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCc1nc(C)n(CCCNC(=O)Nc2cccc(SC(F)(F)F)c2)n1
InChIInChI=1S/C15H18F3N5OS/c1-10-20-11(2)23(22-10)8-4-7-19-14(24)21-12-5-3-6-13(9-12)25-15(16,17)18/h3,5-6,9H,4,7-8H2,1-2H3,(H2,19,21,24)
InChIKeyVVULAUSYMDKCMF-UHFFFAOYSA-N
XLogP3.72
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 72888467) is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is Cc1nc(C)n(CCCNC(=O)Nc2cccc(SC(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is VVULAUSYMDKCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5OS/c1-10-20-11(2)23(22-10)8-4-7-19-14(24)21-12-5-3-6-13(9-12)25-15(16,17)18/h3,5-6,9H,4,7-8H2,1-2H3,(H2,19,21,24).
What are the key properties of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 373.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 72888467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).