2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol

C21H20ClN3O4S2 — CID 16644023

IUPAC2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol
SMILESCCO.COc1ccc(-n2c(SCC(=O)O)nnc2-c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H14ClN3O3S2.C2H6O/c1-26-12-8-6-11(7-9-12)23-18(21-22-19(23)27-10-15(24)25)17-16(20)13-4-2-3-5-14(13)28-17;1-2-3/h2-9H,10H2,1H3,(H,24,25);3H,2H2,1H3
InChIKeyQVTNITHGRWFPPE-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.99
Rot. Bonds6

About 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol

2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol (PubChem CID 16644023) has the molecular formula C21H20ClN3O4S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol.

Molecular Properties

Compound Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol
PubChem CID16644023
Molecular FormulaC21H20ClN3O4S2
Molecular Weight478.00 g/mol
Exact Mass477.06
IUPAC Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol
SMILESCCO.COc1ccc(-n2c(SCC(=O)O)nnc2-c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H14ClN3O3S2.C2H6O/c1-26-12-8-6-11(7-9-12)23-18(21-22-19(23)27-10-15(24)25)17-16(20)13-4-2-3-5-14(13)28-17;1-2-3/h2-9H,10H2,1H3,(H,24,25);3H,2H2,1H3
InChIKeyQVTNITHGRWFPPE-UHFFFAOYSA-N
XLogP4.99
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4750379
acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 16644025
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2130725
2-[[5-(2-bromophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1163987
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2518415
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2403269
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol?
The IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol (CID 16644023) is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol.
What is the SMILES notation for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol?
The canonical SMILES for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol is CCO.COc1ccc(-n2c(SCC(=O)O)nnc2-c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol?
The InChIKey is QVTNITHGRWFPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S2.C2H6O/c1-26-12-8-6-11(7-9-12)23-18(21-22-19(23)27-10-15(24)25)17-16(20)13-4-2-3-5-14(13)28-17;1-2-3/h2-9H,10H2,1H3,(H,24,25);3H,2H2,1H3.
What are the key properties of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol?
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol has a molecular weight of 478.00 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol is sourced from PubChem (CID 16644023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).