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

C12H12F3N5OS — CID 75374553

IUPAC1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCn1ncnc1CNC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H12F3N5OS/c1-20-10(17-7-18-20)6-16-11(21)19-8-2-4-9(5-3-8)22-12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,19,21)
InChIKeyYVJJXFIJQDUDIH-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.75
Rot. Bonds4

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

1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 75374553) has the molecular formula C12H12F3N5OS and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID75374553
Molecular FormulaC12H12F3N5OS
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCn1ncnc1CNC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H12F3N5OS/c1-20-10(17-7-18-20)6-16-11(21)19-8-2-4-9(5-3-8)22-12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,19,21)
InChIKeyYVJJXFIJQDUDIH-UHFFFAOYSA-N
XLogP2.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 75374553) is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is Cn1ncnc1CNC(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is YVJJXFIJQDUDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5OS/c1-20-10(17-7-18-20)6-16-11(21)19-8-2-4-9(5-3-8)22-12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,19,21).
What are the key properties of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 331.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 75374553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).