4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate

C21H15ClN4O3S — CID 4566697

IUPAC4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate
SMILESO=C(CSc1n[nH]c(-c2ccncc2)[n+]1-c1ccc(Cl)cc1)c1ccc([O-])c(O)c1
InChIInChI=1S/C21H15ClN4O3S/c22-15-2-4-16(5-3-15)26-20(13-7-9-23-10-8-13)24-25-21(26)30-12-19(29)14-1-6-17(27)18(28)11-14/h1-11H,12H2,(H2,23,24,27,28,29)
InChIKeyGYOZYDWOHLTBHR-UHFFFAOYSA-N
MW438.90 g/mol
LogP3.16
Rot. Bonds6

About 4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate

4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate (PubChem CID 4566697) has the molecular formula C21H15ClN4O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is 4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate.

Molecular Properties

Compound Name4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate
PubChem CID4566697
Molecular FormulaC21H15ClN4O3S
Molecular Weight438.90 g/mol
Exact Mass438.06
IUPAC Name4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate
SMILESO=C(CSc1n[nH]c(-c2ccncc2)[n+]1-c1ccc(Cl)cc1)c1ccc([O-])c(O)c1
InChIInChI=1S/C21H15ClN4O3S/c22-15-2-4-16(5-3-15)26-20(13-7-9-23-10-8-13)24-25-21(26)30-12-19(29)14-1-6-17(27)18(28)11-14/h1-11H,12H2,(H2,23,24,27,28,29)
InChIKeyGYOZYDWOHLTBHR-UHFFFAOYSA-N
XLogP3.16
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate?
The IUPAC name of 4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate (CID 4566697) is 4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate.
What is the SMILES notation for 4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate?
The canonical SMILES for 4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate is O=C(CSc1n[nH]c(-c2ccncc2)[n+]1-c1ccc(Cl)cc1)c1ccc([O-])c(O)c1.
What is the InChIKey of 4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate?
The InChIKey is GYOZYDWOHLTBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3S/c22-15-2-4-16(5-3-15)26-20(13-7-9-23-10-8-13)24-25-21(26)30-12-19(29)14-1-6-17(27)18(28)11-14/h1-11H,12H2,(H2,23,24,27,28,29).
What are the key properties of 4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate?
4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate has a molecular weight of 438.90 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate is sourced from PubChem (CID 4566697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).