1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea

C29H20F5N5O2 — CID 118675070

IUPAC1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C29H20F5N5O2/c30-28(31,32)29(33,34)41-23-16-14-22(15-17-23)39-18-35-26(38-39)20-10-12-21(13-11-20)36-27(40)37-25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-18H,(H2,36,37,40)
InChIKeyWMZALLGASZFDMO-UHFFFAOYSA-N
MW565.50 g/mol
LogP7.78
Rot. Bonds7

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

1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea (PubChem CID 118675070) has the molecular formula C29H20F5N5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is 1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea.

Molecular Properties

Compound Name1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea
PubChem CID118675070
Molecular FormulaC29H20F5N5O2
Molecular Weight565.50 g/mol
Exact Mass565.15
IUPAC Name1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C29H20F5N5O2/c30-28(31,32)29(33,34)41-23-16-14-22(15-17-23)39-18-35-26(38-39)20-10-12-21(13-11-20)36-27(40)37-25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-18H,(H2,36,37,40)
InChIKeyWMZALLGASZFDMO-UHFFFAOYSA-N
XLogP7.78
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[2-[4-[2-(Dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 127045664
1-[4-[[2-[4-[3-(Dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 127045717
1-[4-[[2-[4-[2-(Diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 127047819
1-[4-(Difluoromethoxy)phenyl]-N-(2,3-dimethylphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 90958351
1-(4-{3-Ethoxy-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-YL}phenyl)-3-(4-methoxyphenyl)urea
CID 45970552
1-[3-[3-Ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 45970609
1-(4-{3-[(4-Fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-YL}phenyl)-3-(4-methoxyphenyl)urea
CID 83275149
1-[4-[5-(2-Fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 83285341
[2-(trifluoromethyl)phenyl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 50913059
(3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 50913061
1-(4-methoxy-2-propan-2-ylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 50916183
1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea
CID 50916185

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea?
The IUPAC name of 1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea (CID 118675070) is 1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea.
What is the SMILES notation for 1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea?
The canonical SMILES for 1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of 1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea?
The InChIKey is WMZALLGASZFDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F5N5O2/c30-28(31,32)29(33,34)41-23-16-14-22(15-17-23)39-18-35-26(38-39)20-10-12-21(13-11-20)36-27(40)37-25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-18H,(H2,36,37,40).
What are the key properties of 1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea?
1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea has a molecular weight of 565.50 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(2-phenylphenyl)urea is sourced from PubChem (CID 118675070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).