3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid

C25H30N4O5S — CID 43883351

IUPAC3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1cccc(OC(C)c2nnc(SC(C)C(=O)Nc3cccc(C(=O)O)c3)n2CC(C)C)c1
InChIInChI=1S/C25H30N4O5S/c1-15(2)14-29-22(16(3)34-21-11-7-10-20(13-21)33-5)27-28-25(29)35-17(4)23(30)26-19-9-6-8-18(12-19)24(31)32/h6-13,15-17H,14H2,1-5H3,(H,26,30)(H,31,32)
InChIKeyXBWZWNAOEWYEBA-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.90
Rot. Bonds11

About 3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid

3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid (PubChem CID 43883351) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
PubChem CID43883351
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1cccc(OC(C)c2nnc(SC(C)C(=O)Nc3cccc(C(=O)O)c3)n2CC(C)C)c1
InChIInChI=1S/C25H30N4O5S/c1-15(2)14-29-22(16(3)34-21-11-7-10-20(13-21)33-5)27-28-25(29)35-17(4)23(30)26-19-9-6-8-18(12-19)24(31)32/h6-13,15-17H,14H2,1-5H3,(H,26,30)(H,31,32)
InChIKeyXBWZWNAOEWYEBA-UHFFFAOYSA-N
XLogP4.90
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-acetylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870199
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43883262
3-[2-[[4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 43866953
2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43870162
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 43869937
3-[[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43869907
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 43883355
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43883489
N-(3-acetamidophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43885049
4-[2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 43867808
(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 9360732
N-(3-acetylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868926

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid (CID 43883351) is 3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid is COc1cccc(OC(C)c2nnc(SC(C)C(=O)Nc3cccc(C(=O)O)c3)n2CC(C)C)c1.
What is the InChIKey of 3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?
The InChIKey is XBWZWNAOEWYEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-15(2)14-29-22(16(3)34-21-11-7-10-20(13-21)33-5)27-28-25(29)35-17(4)23(30)26-19-9-6-8-18(12-19)24(31)32/h6-13,15-17H,14H2,1-5H3,(H,26,30)(H,31,32).
What are the key properties of 3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?
3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid has a molecular weight of 498.61 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 43883351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).