1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea

C21H15F3N6O3 — CID 24859989

IUPAC1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2cc[n+]([O-])cc2)cc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)14-1-6-19(30-13-25-12-26-30)18(11-14)28-20(31)27-15-2-4-16(5-3-15)33-17-7-9-29(32)10-8-17/h1-13H,(H2,27,28,31)
InChIKeyKTVVKWLJBHLGAF-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.36
Rot. Bonds5

About 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea

1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 24859989) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
PubChem CID24859989
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2cc[n+]([O-])cc2)cc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)14-1-6-19(30-13-25-12-26-30)18(11-14)28-20(31)27-15-2-4-16(5-3-15)33-17-7-9-29(32)10-8-17/h1-13H,(H2,27,28,31)
InChIKeyKTVVKWLJBHLGAF-UHFFFAOYSA-N
XLogP4.36
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 24859990
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 3274734
(2R)-2-(3-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 8782270
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
1-[4-(1-hydroxy-4-imino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 24858253
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]acetamide
CID 99800755
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium
CID 8761281
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
CID 24618014
N-methyl-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11540549
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate
CID 55569610

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 24859989) is 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Oc2cc[n+]([O-])cc2)cc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is KTVVKWLJBHLGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c22-21(23,24)14-1-6-19(30-13-25-12-26-30)18(11-14)28-20(31)27-15-2-4-16(5-3-15)33-17-7-9-29(32)10-8-17/h1-13H,(H2,27,28,31).
What are the key properties of 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 456.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24859989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).