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

C24H15F8N5O3 — CID 118675116

IUPAC1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C24H15F8N5O3/c25-22(26,27)23(28,29)39-17-11-9-16(10-12-17)37-13-33-20(36-37)14-5-7-15(8-6-14)34-21(38)35-18-3-1-2-4-19(18)40-24(30,31)32/h1-13H,(H2,34,35,38)
InChIKeyNUOCDYMUGVPETJ-UHFFFAOYSA-N
MW573.40 g/mol
LogP7.01
Rot. Bonds7

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

1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 118675116) has the molecular formula C24H15F8N5O3 and a molecular weight of 573.40 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-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID118675116
Molecular FormulaC24H15F8N5O3
Molecular Weight573.40 g/mol
Exact Mass573.10
IUPAC Name1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C24H15F8N5O3/c25-22(26,27)23(28,29)39-17-11-9-16(10-12-17)37-13-33-20(36-37)14-5-7-15(8-6-14)34-21(38)35-18-3-1-2-4-19(18)40-24(30,31)32/h1-13H,(H2,34,35,38)
InChIKeyNUOCDYMUGVPETJ-UHFFFAOYSA-N
XLogP7.01
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.40
LogP ≤ 57.01
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

CID 67608774
CID 67608774
1-[4-(1-Methylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71575215
N-(2-ethoxyphenyl)-1,5-diphenyl-1H-1,2,4-triazole-3-carboxamide
CID 4851331
1-(2-Ethoxyphenyl)-3-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)urea
CID 91916968
1-(4-{3-Ethoxy-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-YL}phenyl)-3-(4-methoxyphenyl)urea
CID 45970552
1-[4-[5-(2-Fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 83285341
2-[4-[2-(4-Methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea
CID 10343786
2-[4-[5-(2,2-Difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
CID 10477972
2-[4-[2-(4-Methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
CID 11742916
1-(5-fluoropyridin-2-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 50898353
[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

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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]urea (CID 118675116) is 1-[4-[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-[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-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccccc1OC(F)(F)F.
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-(trifluoromethoxy)phenyl]urea?
The InChIKey is NUOCDYMUGVPETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F8N5O3/c25-22(26,27)23(28,29)39-17-11-9-16(10-12-17)37-13-33-20(36-37)14-5-7-15(8-6-14)34-21(38)35-18-3-1-2-4-19(18)40-24(30,31)32/h1-13H,(H2,34,35,38).
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-(trifluoromethoxy)phenyl]urea?
1-[4-[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 573.40 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118675116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).