2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H12Cl3N3O2S2 — CID 71762283

IUPAC2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc2c(Cl)c(-c3nnc(SCC(=O)O)n3-c3ccc(Cl)c(Cl)c3)sc2c1
InChIInChI=1S/C19H12Cl3N3O2S2/c1-9-2-4-11-14(6-9)29-17(16(11)22)18-23-24-19(28-8-15(26)27)25(18)10-3-5-12(20)13(21)7-10/h2-7H,8H2,1H3,(H,26,27)
InChIKeyVDZZRDXTYHRDRE-UHFFFAOYSA-N
MW484.82 g/mol
LogP6.59
Rot. Bonds5

About 2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71762283) has the molecular formula C19H12Cl3N3O2S2 and a molecular weight of 484.82 g/mol. Its IUPAC name is 2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71762283
Molecular FormulaC19H12Cl3N3O2S2
Molecular Weight484.82 g/mol
Exact Mass482.94
IUPAC Name2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc2c(Cl)c(-c3nnc(SCC(=O)O)n3-c3ccc(Cl)c(Cl)c3)sc2c1
InChIInChI=1S/C19H12Cl3N3O2S2/c1-9-2-4-11-14(6-9)29-17(16(11)22)18-23-24-19(28-8-15(26)27)25(18)10-3-5-12(20)13(21)7-10/h2-7H,8H2,1H3,(H,26,27)
InChIKeyVDZZRDXTYHRDRE-UHFFFAOYSA-N
XLogP6.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.82
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71762283) is 2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc2c(Cl)c(-c3nnc(SCC(=O)O)n3-c3ccc(Cl)c(Cl)c3)sc2c1.
What is the InChIKey of 2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VDZZRDXTYHRDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3N3O2S2/c1-9-2-4-11-14(6-9)29-17(16(11)22)18-23-24-19(28-8-15(26)27)25(18)10-3-5-12(20)13(21)7-10/h2-7H,8H2,1H3,(H,26,27).
What are the key properties of 2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 484.82 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71762283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).