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

C14H16F3N5O — CID 46986444

IUPAC3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCCn1cnc(NC(=O)N(C)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H16F3N5O/c1-3-22-9-18-12(20-22)19-13(23)21(2)8-10-5-4-6-11(7-10)14(15,16)17/h4-7,9H,3,8H2,1-2H3,(H,19,20,23)
InChIKeySXSSZIWSOMSGFG-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.98
Rot. Bonds4

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

3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 46986444) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID46986444
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCCn1cnc(NC(=O)N(C)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H16F3N5O/c1-3-22-9-18-12(20-22)19-13(23)21(2)8-10-5-4-6-11(7-10)14(15,16)17/h4-7,9H,3,8H2,1-2H3,(H,19,20,23)
InChIKeySXSSZIWSOMSGFG-UHFFFAOYSA-N
XLogP2.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 46986444) is 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea is CCn1cnc(NC(=O)N(C)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is SXSSZIWSOMSGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-3-22-9-18-12(20-22)19-13(23)21(2)8-10-5-4-6-11(7-10)14(15,16)17/h4-7,9H,3,8H2,1-2H3,(H,19,20,23).
What are the key properties of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 327.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 46986444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).