4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

C19H19N3O4S — CID 1163958

IUPAC4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2C)cc1OC
InChIInChI=1S/C19H19N3O4S/c1-22-17(14-8-9-15(25-2)16(10-14)26-3)20-21-19(22)27-11-12-4-6-13(7-5-12)18(23)24/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyBCQLJFWVWSIYLQ-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.49
Rot. Bonds7

About 4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 1163958) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID1163958
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2C)cc1OC
InChIInChI=1S/C19H19N3O4S/c1-22-17(14-8-9-15(25-2)16(10-14)26-3)20-21-19(22)27-11-12-4-6-13(7-5-12)18(23)24/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyBCQLJFWVWSIYLQ-UHFFFAOYSA-N
XLogP3.49
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 1163958) is 4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is COc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2C)cc1OC.
What is the InChIKey of 4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is BCQLJFWVWSIYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-22-17(14-8-9-15(25-2)16(10-14)26-3)20-21-19(22)27-11-12-4-6-13(7-5-12)18(23)24/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 385.45 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1163958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).