2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C21H23N3O2S2 — CID 138538771

IUPAC2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1ccc(-c2sc(-n3cnnc3SCC(=O)O)c3c2CCC3)cc1
InChIInChI=1S/C21H23N3O2S2/c1-21(2,3)14-9-7-13(8-10-14)18-15-5-4-6-16(15)19(28-18)24-12-22-23-20(24)27-11-17(25)26/h7-10,12H,4-6,11H2,1-3H3,(H,25,26)
InChIKeyKMGMRPMZOVIZMN-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.96
Rot. Bonds5

About 2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 138538771) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID138538771
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1ccc(-c2sc(-n3cnnc3SCC(=O)O)c3c2CCC3)cc1
InChIInChI=1S/C21H23N3O2S2/c1-21(2,3)14-9-7-13(8-10-14)18-15-5-4-6-16(15)19(28-18)24-12-22-23-20(24)27-11-17(25)26/h7-10,12H,4-6,11H2,1-3H3,(H,25,26)
InChIKeyKMGMRPMZOVIZMN-UHFFFAOYSA-N
XLogP4.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 138538633
2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065086
ethyl 2-[[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 138538463
2-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065326
2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115564672
N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46418624
2-[[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431638
2-[[4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065120
2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 145406029
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791488
2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571776

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 138538771) is 2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)(C)c1ccc(-c2sc(-n3cnnc3SCC(=O)O)c3c2CCC3)cc1.
What is the InChIKey of 2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KMGMRPMZOVIZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-21(2,3)14-9-7-13(8-10-14)18-15-5-4-6-16(15)19(28-18)24-12-22-23-20(24)27-11-17(25)26/h7-10,12H,4-6,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 413.57 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-tert-butylphenyl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 138538771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).