2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H19N3O5S — CID 984203

IUPAC2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(-c2nnc(SCC(=O)O)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O5S/c1-25-14-9-12(10-15(26-2)17(14)27-3)18-20-21-19(28-11-16(23)24)22(18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyQKIWQADMRAWHEC-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.14
Rot. Bonds8

About 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 984203) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID984203
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(-c2nnc(SCC(=O)O)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O5S/c1-25-14-9-12(10-15(26-2)17(14)27-3)18-20-21-19(28-11-16(23)24)22(18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyQKIWQADMRAWHEC-UHFFFAOYSA-N
XLogP3.14
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 984203) is 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(-c2nnc(SCC(=O)O)n2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QKIWQADMRAWHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-25-14-9-12(10-15(26-2)17(14)27-3)18-20-21-19(28-11-16(23)24)22(18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 401.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 984203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).