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

C20H20F3N5O — CID 46354937

IUPAC1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(Cc2nc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)n[nH]2)c1
InChIInChI=1S/C20H20F3N5O/c1-13-4-2-5-14(10-13)11-18-26-17(27-28-18)8-9-24-19(29)25-16-7-3-6-15(12-16)20(21,22)23/h2-7,10,12H,8-9,11H2,1H3,(H2,24,25,29)(H,26,27,28)
InChIKeyJKHCZGDVMGANQI-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.09
Rot. Bonds6

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

1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46354937) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46354937
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(Cc2nc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)n[nH]2)c1
InChIInChI=1S/C20H20F3N5O/c1-13-4-2-5-14(10-13)11-18-26-17(27-28-18)8-9-24-19(29)25-16-7-3-6-15(12-16)20(21,22)23/h2-7,10,12H,8-9,11H2,1H3,(H2,24,25,29)(H,26,27,28)
InChIKeyJKHCZGDVMGANQI-UHFFFAOYSA-N
XLogP4.09
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]propanamide
CID 46354885
1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 46354901
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 123448222
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide
CID 53008599
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3863786
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21382945
1-(4-ethoxyphenyl)-3-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea
CID 46354927
N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
CID 11407374
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46354937) is 1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cccc(Cc2nc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)n[nH]2)c1.
What is the InChIKey of 1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JKHCZGDVMGANQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-13-4-2-5-14(10-13)11-18-26-17(27-28-18)8-9-24-19(29)25-16-7-3-6-15(12-16)20(21,22)23/h2-7,10,12H,8-9,11H2,1H3,(H2,24,25,29)(H,26,27,28).
What are the key properties of 1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 403.41 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46354937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).