2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid

C23H20N8O6 — CID 73134574

IUPAC2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1COC2C1OCC2n1nnnc1Oc1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H20N8O6/c32-21(15-3-1-2-4-16(15)22(33)34)26-17-9-35-20-18(10-36-19(17)20)31-23(27-28-29-31)37-14-7-5-13(6-8-14)30-12-24-11-25-30/h1-8,11-12,17-20H,9-10H2,(H,26,32)(H,33,34)
InChIKeySUUKZHSBATWVOS-UHFFFAOYSA-N
MW504.46 g/mol
LogP0.88
Rot. Bonds7

About 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid

2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid (PubChem CID 73134574) has the molecular formula C23H20N8O6 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
PubChem CID73134574
Molecular FormulaC23H20N8O6
Molecular Weight504.46 g/mol
Exact Mass504.15
IUPAC Name2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1COC2C1OCC2n1nnnc1Oc1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H20N8O6/c32-21(15-3-1-2-4-16(15)22(33)34)26-17-9-35-20-18(10-36-19(17)20)31-23(27-28-29-31)37-14-7-5-13(6-8-14)30-12-24-11-25-30/h1-8,11-12,17-20H,9-10H2,(H,26,32)(H,33,34)
InChIKeySUUKZHSBATWVOS-UHFFFAOYSA-N
XLogP0.88
TPSA168.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid with MolForge

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Related Compounds

N-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclopropanecarboxamide
CID 11886256
N-[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]morpholine-4-carboxamide
CID 73134515
N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 163146642
1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 11886262
1-[(3S,3aS,6R,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 162810501
1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11886263
2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 11886287
N-[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
CID 11886181
[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium
CID 11886280
N-[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73132365
2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
CID 11886297
N-[6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 73134436

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid (CID 73134574) is 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC1COC2C1OCC2n1nnnc1Oc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid?
The InChIKey is SUUKZHSBATWVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O6/c32-21(15-3-1-2-4-16(15)22(33)34)26-17-9-35-20-18(10-36-19(17)20)31-23(27-28-29-31)37-14-7-5-13(6-8-14)30-12-24-11-25-30/h1-8,11-12,17-20H,9-10H2,(H,26,32)(H,33,34).
What are the key properties of 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid?
2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid has a molecular weight of 504.46 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 73134574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).