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

C13H14F3N5O2 — CID 46995075

IUPAC1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1nc(NC(=O)NCc2ccccc2OC(F)(F)F)nn1C
InChIInChI=1S/C13H14F3N5O2/c1-8-18-11(20-21(8)2)19-12(22)17-7-9-5-3-4-6-10(9)23-13(14,15)16/h3-6H,7H2,1-2H3,(H2,17,19,20,22)
InChIKeyIDSZIFXOEGKZGB-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.34
Rot. Bonds4

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

1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 46995075) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID46995075
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1nc(NC(=O)NCc2ccccc2OC(F)(F)F)nn1C
InChIInChI=1S/C13H14F3N5O2/c1-8-18-11(20-21(8)2)19-12(22)17-7-9-5-3-4-6-10(9)23-13(14,15)16/h3-6H,7H2,1-2H3,(H2,17,19,20,22)
InChIKeyIDSZIFXOEGKZGB-UHFFFAOYSA-N
XLogP2.34
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 59889576
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-(2-methyl-6-propan-2-ylphenyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817685
1-(5-chloro-2-methylphenyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 74229487
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3584248
1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
2-(ethylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703728
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 4995803
1-[(5-fluoro-2-methylphenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3594769
1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46493869
1,3,5-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-amine
CID 28664405

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 46995075) is 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is Cc1nc(NC(=O)NCc2ccccc2OC(F)(F)F)nn1C.
What is the InChIKey of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is IDSZIFXOEGKZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-8-18-11(20-21(8)2)19-12(22)17-7-9-5-3-4-6-10(9)23-13(14,15)16/h3-6H,7H2,1-2H3,(H2,17,19,20,22).
What are the key properties of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 329.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 46995075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).