5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid

C24H20Cl2N3O3S+ — CID 167423258

IUPAC5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid
SMILESCOc1ccc(C[n+]2[nH]nc(C(=O)O)c2CSc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1
InChIInChI=1S/C24H19Cl2N3O3S/c1-32-20-6-2-15(3-7-20)13-29-22(23(24(30)31)27-28-29)14-33-21-8-4-16(5-9-21)17-10-18(25)12-19(26)11-17/h2-12H,13-14H2,1H3,(H,30,31)/p+1
InChIKeyJRODITJVEACAMI-UHFFFAOYSA-O
MW501.42 g/mol
LogP5.72
Rot. Bonds8

About 5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid

5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid (PubChem CID 167423258) has the molecular formula C24H20Cl2N3O3S+ and a molecular weight of 501.42 g/mol. Its IUPAC name is 5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid
PubChem CID167423258
Molecular FormulaC24H20Cl2N3O3S+
Molecular Weight501.42 g/mol
Exact Mass500.06
IUPAC Name5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid
SMILESCOc1ccc(C[n+]2[nH]nc(C(=O)O)c2CSc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1
InChIInChI=1S/C24H19Cl2N3O3S/c1-32-20-6-2-15(3-7-20)13-29-22(23(24(30)31)27-28-29)14-33-21-8-4-16(5-9-21)17-10-18(25)12-19(26)11-17/h2-12H,13-14H2,1H3,(H,30,31)/p+1
InChIKeyJRODITJVEACAMI-UHFFFAOYSA-O
XLogP5.72
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
CID 139449148
[4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]-methylideneoxidanium
CID 91412865
ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate
CID 167423269
ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate
CID 139927139
1-methoxy-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 132576482
1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
CID 82164974
N-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 20712298
5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416939
2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28565140
6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903462
N-[(4-methoxyphenyl)methyl]-N-methyl-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 8991195
2-[4-(3,5-dichlorophenyl)phenyl]acetic acid
CID 2758083

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid?
The IUPAC name of 5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid (CID 167423258) is 5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid?
The canonical SMILES for 5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid is COc1ccc(C[n+]2[nH]nc(C(=O)O)c2CSc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1.
What is the InChIKey of 5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid?
The InChIKey is JRODITJVEACAMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19Cl2N3O3S/c1-32-20-6-2-15(3-7-20)13-29-22(23(24(30)31)27-28-29)14-33-21-8-4-16(5-9-21)17-10-18(25)12-19(26)11-17/h2-12H,13-14H2,1H3,(H,30,31)/p+1.
What are the key properties of 5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid?
5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid has a molecular weight of 501.42 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,5-dichlorophenyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylic acid is sourced from PubChem (CID 167423258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).