1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea

C21H19ClF3N5O2 — CID 121078224

IUPAC1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea
SMILESO=C(NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C2CC2)c1=O)Nc1ccccc1Cl
InChIInChI=1S/C21H19ClF3N5O2/c22-16-6-1-2-7-17(16)27-19(31)26-10-11-29-20(32)30(15-8-9-15)18(28-29)13-4-3-5-14(12-13)21(23,24)25/h1-7,12,15H,8-11H2,(H2,26,27,31)
InChIKeyZVGANSOWEUPLGP-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.54
Rot. Bonds6

About 1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea

1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea (PubChem CID 121078224) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea
PubChem CID121078224
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Name1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea
SMILESO=C(NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C2CC2)c1=O)Nc1ccccc1Cl
InChIInChI=1S/C21H19ClF3N5O2/c22-16-6-1-2-7-17(16)27-19(31)26-10-11-29-20(32)30(15-8-9-15)18(28-29)13-4-3-5-14(12-13)21(23,24)25/h1-7,12,15H,8-11H2,(H2,26,27,31)
InChIKeyZVGANSOWEUPLGP-UHFFFAOYSA-N
XLogP4.54
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Chlorophenyl)-3-[[2-(5-oxo-1-pentyl-3-phenyl-1,2,4-triazol-4-yl)acetyl]amino]urea
CID 172441449
1-(3-chloro-4-fluoro-phenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 511449
2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 70726561
N-allyl-2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide
CID 70750355
2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide
CID 70763537
N-allyl-2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide
CID 70763773
1-(2-(3-cyclopropyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 71793460
2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 96406129
5-(4-chlorophenyl)-4-(ethylamino)-4-methyl-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
CID 18980962
1-[2-[2-[(2-Chloroanilino)methyl]-4,5-dihydroimidazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20478057
1-[2-[2-(2-Chlorophenyl)-4,5-dihydroimidazol-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 20478059
1-(3-chloro-4-fluorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 57437538

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea (CID 121078224) is 1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea is O=C(NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C2CC2)c1=O)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea?
The InChIKey is ZVGANSOWEUPLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c22-16-6-1-2-7-17(16)27-19(31)26-10-11-29-20(32)30(15-8-9-15)18(28-29)13-4-3-5-14(12-13)21(23,24)25/h1-7,12,15H,8-11H2,(H2,26,27,31).
What are the key properties of 1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea?
1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea has a molecular weight of 465.86 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea is sourced from PubChem (CID 121078224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).