1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H22F3N5O — CID 122455307

IUPAC1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C21H22F3N5O/c1-14(2)7-8-16-13-29(28-27-16)17-11-9-15(10-12-17)25-20(30)26-19-6-4-3-5-18(19)21(22,23)24/h3-6,9-14H,7-8H2,1-2H3,(H2,25,26,30)
InChIKeyMAGIFCBWZPNEOB-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.52
Rot. Bonds6

About 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122455307) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122455307
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C21H22F3N5O/c1-14(2)7-8-16-13-29(28-27-16)17-11-9-15(10-12-17)25-20(30)26-19-6-4-3-5-18(19)21(22,23)24/h3-6,9-14H,7-8H2,1-2H3,(H2,25,26,30)
InChIKeyMAGIFCBWZPNEOB-UHFFFAOYSA-N
XLogP5.52
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 134182715
1-[4-[4-(2-methoxyethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
CID 122455285
1-[(1-pyridin-4-yltriazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 119105072
1-[4-(3-methylpyrazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 35521130
1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one
CID 157377690
2-(3-methylbutylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109005843
1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea
CID 174931762
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43992565
N-(4-pyrrolidin-1-ylphenyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108956040
N-(2-acetamidoethyl)-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 121062071
1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455356

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122455307) is 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CC(C)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1.
What is the InChIKey of 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is MAGIFCBWZPNEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-14(2)7-8-16-13-29(28-27-16)17-11-9-15(10-12-17)25-20(30)26-19-6-4-3-5-18(19)21(22,23)24/h3-6,9-14H,7-8H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 417.44 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122455307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).