2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C102H98F2N10O13S3 — CID 157102804

About 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 157102804) has the molecular formula C102H98F2N10O13S3 and a molecular weight of 1806.16 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 157102804
• Molecular Formula: C102H98F2N10O13S3
• Molecular Weight: 1806.16 g/mol
• Exact Mass: 1804.64
• IUPAC Name: 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: CC(=O)CCc1ccc(-c2ccc(F)cc2)n1CCc1ccccc1.CC(=O)CCc1ccc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1.COc1ccccc1OCCn1c(SCC(=O)O)nc2ccccc21.O=C(O)CSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1.O=C(O)CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1
• InChI: InChI=1S/C22H22FNO.C22H19N3O3S.C21H17N3O3S.C19H22FNO2.C18H18N2O4S/c1-17(25)7-12-21-13-14-22(19-8-10-20(23)11-9-19)24(21)16-15-18-5-3-2-4-6-18;26-21(27)15-29-22-24-23-20(25(22)13-16-7-2-1-3-8-16)14-28-19-12-6-10-17-9-4-5-11-18(17)19;25-20(26)14-28-21-23-22-19(24(21)16-9-2-1-3-10-16)13-27-18-12-6-8-15-7-4-5-11-17(15)18;1-14(22)4-9-17-10-11-19(15-5-7-16(20)8-6-15)21(17)13-18-3-2-12-23-18;1-23-15-8-4-5-9-16(15)24-11-10-20-14-7-3-2-6-13(14)19-18(20)25-12-17(21)22/h2-6,8-11,13-14H,7,12,15-16H2,1H3;1-12H,13-15H2,(H,26,27);1-12H,13-14H2,(H,25,26);5-8,10-11,18H,2-4,9,12-13H2,1H3;2-9H,10-12H2,1H3,(H,21,22)/t;;;18-;/m...0./s1
• InChIKey: AFYNQBRKWVRCJT-UKMBNQFUSA-N
• XLogP: 20.77
• TPSA: 281.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.16
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 157102804) is 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(=O)CCc1ccc(-c2ccc(F)cc2)n1CCc1ccccc1.CC(=O)CCc1ccc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1.COc1ccccc1OCCn1c(SCC(=O)O)nc2ccccc21.O=C(O)CSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1.O=C(O)CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1.

What is the InChIKey of 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is AFYNQBRKWVRCJT-UKMBNQFUSA-N. The full InChI is InChI=1S/C22H22FNO.C22H19N3O3S.C21H17N3O3S.C19H22FNO2.C18H18N2O4S/c1-17(25)7-12-21-13-14-22(19-8-10-20(23)11-9-19)24(21)16-15-18-5-3-2-4-6-18;26-21(27)15-29-22-24-23-20(25(22)13-16-7-2-1-3-8-16)14-28-19-12-6-10-17-9-4-5-11-18(17)19;25-20(26)14-28-21-23-22-19(24(21)16-9-2-1-3-10-16)13-27-18-12-6-8-15-7-4-5-11-17(15)18;1-14(22)4-9-17-10-11-19(15-5-7-16(20)8-6-15)21(17)13-18-3-2-12-23-18;1-23-15-8-4-5-9-16(15)24-11-10-20-14-7-3-2-6-13(14)19-18(20)25-12-17(21)22/h2-6,8-11,13-14H,7,12,15-16H2,1H3;1-12H,13-15H2,(H,26,27);1-12H,13-14H2,(H,25,26);5-8,10-11,18H,2-4,9,12-13H2,1H3;2-9H,10-12H2,1H3,(H,21,22)/t;;;18-;/m...0./s1.

What are the key properties of 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 1806.16 g/mol, XLogP of 20.77, 36 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;4-[5-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]butan-2-one;4-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrol-2-yl]butan-2-one;2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 157102804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).