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

C21H21F4N5O — CID 134182715

IUPAC1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCC(C)C(F)c1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C21H21F4N5O/c1-3-13(2)19(22)18-12-30(29-28-18)15-10-8-14(9-11-15)26-20(31)27-17-7-5-4-6-16(17)21(23,24)25/h4-13,19H,3H2,1-2H3,(H2,26,27,31)
InChIKeyMHMYZJXRRMIJCS-UHFFFAOYSA-N
MW435.43 g/mol
LogP5.99
Rot. Bonds6

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

1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 134182715) has the molecular formula C21H21F4N5O and a molecular weight of 435.43 g/mol. Its IUPAC name is 1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID134182715
Molecular FormulaC21H21F4N5O
Molecular Weight435.43 g/mol
Exact Mass435.17
IUPAC Name1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCC(C)C(F)c1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C21H21F4N5O/c1-3-13(2)19(22)18-12-30(29-28-18)15-10-8-14(9-11-15)26-20(31)27-17-7-5-4-6-16(17)21(23,24)25/h4-13,19H,3H2,1-2H3,(H2,26,27,31)
InChIKeyMHMYZJXRRMIJCS-UHFFFAOYSA-N
XLogP5.99
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455307
1-[4-(3-methylpyrazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 35521130
1-[(1-pyridin-4-yltriazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 119105072
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
butan-2-yloxy-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phosphinic acid
CID 87917178
1-[4-[4-(2-methoxyethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
CID 122455285
(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 1179845
(2R)-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7729755
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
1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 46380147

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 134182715) is 1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCC(C)C(F)c1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1.
What is the InChIKey of 1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is MHMYZJXRRMIJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O/c1-3-13(2)19(22)18-12-30(29-28-18)15-10-8-14(9-11-15)26-20(31)27-17-7-5-4-6-16(17)21(23,24)25/h4-13,19H,3H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 435.43 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-fluoro-2-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134182715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).