1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

C15H12F3N5O — CID 894378

IUPAC1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nnc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C15H12F3N5O/c1-23-13-6-5-11(8-12(13)21-22-23)20-14(24)19-10-4-2-3-9(7-10)15(16,17)18/h2-8H,1H3,(H2,19,20,24)
InChIKeySXSLDDZGYKUMLM-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.63
Rot. Bonds2

About 1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 894378) has the molecular formula C15H12F3N5O and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID894378
Molecular FormulaC15H12F3N5O
Molecular Weight335.29 g/mol
Exact Mass335.10
IUPAC Name1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nnc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C15H12F3N5O/c1-23-13-6-5-11(8-12(13)21-22-23)20-14(24)19-10-4-2-3-9(7-10)15(16,17)18/h2-8H,1H3,(H2,19,20,24)
InChIKeySXSLDDZGYKUMLM-UHFFFAOYSA-N
XLogP3.63
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 894378) is 1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is Cn1nnc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SXSLDDZGYKUMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O/c1-23-13-6-5-11(8-12(13)21-22-23)20-14(24)19-10-4-2-3-9(7-10)15(16,17)18/h2-8H,1H3,(H2,19,20,24).
What are the key properties of 1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 335.29 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 894378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).