1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea

C14H16F3N5O2 — CID 71793299

IUPAC1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C14H16F3N5O2/c1-9-5-3-4-6-10(9)19-12(23)18-7-8-22-13(24)21(2)11(20-22)14(15,16)17/h3-6H,7-8H2,1-2H3,(H2,18,19,23)
InChIKeyVHTVGFXVZNZLNS-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.73
Rot. Bonds4

About 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea

1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea (PubChem CID 71793299) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea
PubChem CID71793299
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C14H16F3N5O2/c1-9-5-3-4-6-10(9)19-12(23)18-7-8-22-13(24)21(2)11(20-22)14(15,16)17/h3-6H,7-8H2,1-2H3,(H2,18,19,23)
InChIKeyVHTVGFXVZNZLNS-UHFFFAOYSA-N
XLogP1.73
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea (CID 71793299) is 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea?
The InChIKey is VHTVGFXVZNZLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c1-9-5-3-4-6-10(9)19-12(23)18-7-8-22-13(24)21(2)11(20-22)14(15,16)17/h3-6H,7-8H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea?
1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea has a molecular weight of 343.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 71793299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).