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

C22H24F3N5O — CID 166234162

IUPAC1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCCC(Cc1ccc(C)cc1)NC(=O)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C22H24F3N5O/c1-3-18(11-15-9-7-14(2)8-10-15)28-21(31)29-19(20-26-13-27-30-20)16-5-4-6-17(12-16)22(23,24)25/h4-10,12-13,18-19H,3,11H2,1-2H3,(H,26,27,30)(H2,28,29,31)
InChIKeyATFFWNIHJPKPHE-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.54
Rot. Bonds7

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

1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 166234162) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID166234162
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCCC(Cc1ccc(C)cc1)NC(=O)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C22H24F3N5O/c1-3-18(11-15-9-7-14(2)8-10-15)28-21(31)29-19(20-26-13-27-30-20)16-5-4-6-17(12-16)22(23,24)25/h4-10,12-13,18-19H,3,11H2,1-2H3,(H,26,27,30)(H2,28,29,31)
InChIKeyATFFWNIHJPKPHE-UHFFFAOYSA-N
XLogP4.54
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide
CID 127265777
N-[(R)-1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 124888347
3-hydroxy-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 167895138
N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide
CID 166324579
(1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 99782746
1-methyl-4-[2-[3-(trifluoromethyl)phenyl]propyl]benzene
CID 91289654
N-ethyl-1-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65360501
1-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 62607876
2-[(4-methylphenyl)methylcarbamoylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 24609966
ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate
CID 166355415
N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360196
N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 96995556

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea (CID 166234162) is 1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea is CCC(Cc1ccc(C)cc1)NC(=O)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1.
What is the InChIKey of 1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is ATFFWNIHJPKPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-3-18(11-15-9-7-14(2)8-10-15)28-21(31)29-19(20-26-13-27-30-20)16-5-4-6-17(12-16)22(23,24)25/h4-10,12-13,18-19H,3,11H2,1-2H3,(H,26,27,30)(H2,28,29,31).
What are the key properties of 1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea?
1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 431.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 166234162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).