2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C23H25N5O4S — CID 123939848

IUPAC2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC/N=C/Nc1ccc(COc2cccc(C3CCC(c4nc(SCC(=O)O)n[nH]4)O3)c2)cc1
InChIInChI=1S/C23H25N5O4S/c1-24-14-25-17-7-5-15(6-8-17)12-31-18-4-2-3-16(11-18)19-9-10-20(32-19)22-26-23(28-27-22)33-13-21(29)30/h2-8,11,14,19-20H,9-10,12-13H2,1H3,(H,24,25)(H,29,30)(H,26,27,28)
InChIKeyBPBQQLHIZIQPIL-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.22
Rot. Bonds10

About 2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 123939848) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID123939848
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC/N=C/Nc1ccc(COc2cccc(C3CCC(c4nc(SCC(=O)O)n[nH]4)O3)c2)cc1
InChIInChI=1S/C23H25N5O4S/c1-24-14-25-17-7-5-15(6-8-17)12-31-18-4-2-3-16(11-18)19-9-10-20(32-19)22-26-23(28-27-22)33-13-21(29)30/h2-8,11,14,19-20H,9-10,12-13H2,1H3,(H,24,25)(H,29,30)(H,26,27,28)
InChIKeyBPBQQLHIZIQPIL-UHFFFAOYSA-N
XLogP4.22
TPSA121.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[5-[3-[[4-(1,1-difluoroethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123687718
4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile
CID 126610032
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
N-(3,5-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378674
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509675
N-[(4-fluorophenyl)methyl]-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42894228
N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378700
N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378693
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693306
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 119650920
2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63013119
(3,3-dimethylazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462351

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 123939848) is 2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C/N=C/Nc1ccc(COc2cccc(C3CCC(c4nc(SCC(=O)O)n[nH]4)O3)c2)cc1.
What is the InChIKey of 2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BPBQQLHIZIQPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-24-14-25-17-7-5-15(6-8-17)12-31-18-4-2-3-16(11-18)19-9-10-20(32-19)22-26-23(28-27-22)33-13-21(29)30/h2-8,11,14,19-20H,9-10,12-13H2,1H3,(H,24,25)(H,29,30)(H,26,27,28).
What are the key properties of 2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 467.55 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[3-[[4-(methyliminomethylamino)phenyl]methoxy]phenyl]oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 123939848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).