1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H22F3N5O2 — CID 122494825

IUPAC1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2OC)nn1
InChIInChI=1S/C21H22F3N5O2/c1-3-4-7-15-13-29(28-27-15)18-11-10-14(12-19(18)31-2)25-20(30)26-17-9-6-5-8-16(17)21(22,23)24/h5-6,8-13H,3-4,7H2,1-2H3,(H2,25,26,30)
InChIKeyJCTNNMVDDGXOIY-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.28
Rot. Bonds7

About 1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122494825) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122494825
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2OC)nn1
InChIInChI=1S/C21H22F3N5O2/c1-3-4-7-15-13-29(28-27-15)18-11-10-14(12-19(18)31-2)25-20(30)26-17-9-6-5-8-16(17)21(22,23)24/h5-6,8-13H,3-4,7H2,1-2H3,(H2,25,26,30)
InChIKeyJCTNNMVDDGXOIY-UHFFFAOYSA-N
XLogP5.28
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-Isopentyltriazol-1-yl)-3-methoxy-phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455308
3-[4-(4-butyl-1H-1,2,3-triazol-1-yl)phenyl]-1-[5-(cyclopentyloxy)-2-methylphenyl]urea
CID 122455326
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea
CID 122455386
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164609821
trans-(1R,2S)-N-[[1-(2,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164622010
1-{2-Dimethylamino-6-[3-(4-phenyl-[1,2,3]triazol-2-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 10253246
4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
CID 118728947
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-(5-hydroxy-2-methylphenyl)urea
CID 162647417
[3-[[4-(4-Butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate
CID 162666917
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea
CID 162670616
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-(2-cyclopentyloxyphenyl)urea
CID 168299311
1-[4-(4-Isopentyltriazol-1-yl)-2-methoxy-phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 129906805

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122494825) is 1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2OC)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is JCTNNMVDDGXOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-3-4-7-15-13-29(28-27-15)18-11-10-14(12-19(18)31-2)25-20(30)26-17-9-6-5-8-16(17)21(22,23)24/h5-6,8-13H,3-4,7H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 433.43 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122494825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).