1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea

C28H23F8N5O3 — CID 163604913

IUPAC1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCCCCc1nc(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C28H23F8N5O3/c1-2-3-8-23-39-24(40-41(23)19-13-15-20(16-14-19)43-27(32,33)26(29,30)31)17-9-11-18(12-10-17)37-25(42)38-21-6-4-5-7-22(21)44-28(34,35)36/h4-7,9-16H,2-3,8H2,1H3,(H2,37,38,42)
InChIKeyHAXMVSQXJFGEMV-UHFFFAOYSA-N
MW629.51 g/mol
LogP8.35
Rot. Bonds10

About 1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 163604913) has the molecular formula C28H23F8N5O3 and a molecular weight of 629.51 g/mol. Its IUPAC name is 1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID163604913
Molecular FormulaC28H23F8N5O3
Molecular Weight629.51 g/mol
Exact Mass629.17
IUPAC Name1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCCCCc1nc(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C28H23F8N5O3/c1-2-3-8-23-39-24(40-41(23)19-13-15-20(16-14-19)43-27(32,33)26(29,30)31)17-9-11-18(12-10-17)37-25(42)38-21-6-4-5-7-22(21)44-28(34,35)36/h4-7,9-16H,2-3,8H2,1H3,(H2,37,38,42)
InChIKeyHAXMVSQXJFGEMV-UHFFFAOYSA-N
XLogP8.35
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.51
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea
CID 4885273
1-[5-(4-Methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea
CID 118721483
N-(2-ethoxyphenyl)-1,5-diphenyl-1H-1,2,4-triazole-3-carboxamide
CID 4851331
2-{[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(propan-2-yloxy)phenyl]acetamide
CID 1034770
5-Butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole
CID 166631554
4H-1,2,4-Triazole, 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-
CID 3072145
4H-1,2,4-Triazole, 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-
CID 3072148
4H-1,2,4-Triazole, 3-(4-fluorophenyl)-5-((4-methylphenoxy)methyl)-4-(4-methylphenyl)-
CID 3072156
N-(4-fluorophenyl)-2-{[4-(2-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1373291
1-(4-Ethoxyphenyl)-3-(2-{[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}ethyl)urea
CID 25856988
2-(5-(2-fluorophenyl)-4-(2-methoxyphenyl)-4h-1,2,4-triazol-3-ylthio)-N-phenylacetamide
CID 146036525
N-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 172462651

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 163604913) is 1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea is CCCCc1nc(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is HAXMVSQXJFGEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F8N5O3/c1-2-3-8-23-39-24(40-41(23)19-13-15-20(16-14-19)43-27(32,33)26(29,30)31)17-9-11-18(12-10-17)37-25(42)38-21-6-4-5-7-22(21)44-28(34,35)36/h4-7,9-16H,2-3,8H2,1H3,(H2,37,38,42).
What are the key properties of 1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 629.51 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 163604913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).