3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid

C26H16F4N10O8 — CID 18801577

IUPAC3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)Nc4n[nH]c(C(=O)O)n4)cc3)c(F)c2F)cc1)Nc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C26H16F4N10O8/c27-13-15(29)18(48-12-7-3-10(4-8-12)32-26(46)36-24-34-20(22(43)44)38-40-24)16(30)14(28)17(13)47-11-5-1-9(2-6-11)31-25(45)35-23-33-19(21(41)42)37-39-23/h1-8H,(H,41,42)(H,43,44)(H3,31,33,35,37,39,45)(H3,32,34,36,38,40,46)
InChIKeyHRSRRWFMBRSZHS-UHFFFAOYSA-N
MW672.47 g/mol
LogP4.75
Rot. Bonds10

About 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid

3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 18801577) has the molecular formula C26H16F4N10O8 and a molecular weight of 672.47 g/mol. Its IUPAC name is 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID18801577
Molecular FormulaC26H16F4N10O8
Molecular Weight672.47 g/mol
Exact Mass672.11
IUPAC Name3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)Nc4n[nH]c(C(=O)O)n4)cc3)c(F)c2F)cc1)Nc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C26H16F4N10O8/c27-13-15(29)18(48-12-7-3-10(4-8-12)32-26(46)36-24-34-20(22(43)44)38-40-24)16(30)14(28)17(13)47-11-5-1-9(2-6-11)31-25(45)35-23-33-19(21(41)42)37-39-23/h1-8H,(H,41,42)(H,43,44)(H3,31,33,35,37,39,45)(H3,32,34,36,38,40,46)
InChIKeyHRSRRWFMBRSZHS-UHFFFAOYSA-N
XLogP4.75
TPSA258.46 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.47
LogP ≤ 54.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid with MolForge

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Related Compounds

3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid
CID 3499643
3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea
CID 18801582
N-[4-[2,3,5,6-tetrafluoro-4-[4-(thiophene-2-carbonylamino)phenoxy]phenoxy]phenyl]thiophene-2-carboxamide
CID 2307498
1-(4-fluorophenyl)-3-pyrimidin-2-ylurea
CID 4066669
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
CID 99648184
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(4-fluorophenyl)-3-[4-[(3-phenyl-4-pyridinyl)oxy]phenyl]urea
CID 22936728
1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline
CID 158881866
4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid
CID 165069523
1-(4-fluorophenyl)-3-(2-phenoxyphenyl)urea
CID 971524
N'-(4-fluorophenyl)-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11439538
N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]thiophene-3-carboxamide
CID 133372305

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid (CID 18801577) is 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid is O=C(Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)Nc4n[nH]c(C(=O)O)n4)cc3)c(F)c2F)cc1)Nc1n[nH]c(C(=O)O)n1.
What is the InChIKey of 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is HRSRRWFMBRSZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N10O8/c27-13-15(29)18(48-12-7-3-10(4-8-12)32-26(46)36-24-34-20(22(43)44)38-40-24)16(30)14(28)17(13)47-11-5-1-9(2-6-11)31-25(45)35-23-33-19(21(41)42)37-39-23/h1-8H,(H,41,42)(H,43,44)(H3,31,33,35,37,39,45)(H3,32,34,36,38,40,46).
What are the key properties of 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid?
3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 672.47 g/mol, XLogP of 4.75, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[4-[(5-carboxy-1H-1,2,4-triazol-3-yl)carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamoylamino]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 18801577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).