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

C13H14F3N5OS — CID 75375505

IUPAC1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCN(Cc1ncnn1C)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H14F3N5OS/c1-20(7-11-17-8-18-21(11)2)12(22)19-9-3-5-10(6-4-9)23-13(14,15)16/h3-6,8H,7H2,1-2H3,(H,19,22)
InChIKeyXWOZKMBMRJQUJI-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.09
Rot. Bonds4

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

1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 75375505) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID75375505
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCN(Cc1ncnn1C)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H14F3N5OS/c1-20(7-11-17-8-18-21(11)2)12(22)19-9-3-5-10(6-4-9)23-13(14,15)16/h3-6,8H,7H2,1-2H3,(H,19,22)
InChIKeyXWOZKMBMRJQUJI-UHFFFAOYSA-N
XLogP3.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 75375505) is 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is CN(Cc1ncnn1C)C(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is XWOZKMBMRJQUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-20(7-11-17-8-18-21(11)2)12(22)19-9-3-5-10(6-4-9)23-13(14,15)16/h3-6,8H,7H2,1-2H3,(H,19,22).
What are the key properties of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 345.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 75375505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).