4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid

C16H12ClN3O3S — CID 4644869

IUPAC4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClN3O3S/c17-11-3-5-12(6-4-11)20-14(18-19-16(20)24)9-23-13-7-1-10(2-8-13)15(21)22/h1-8H,9H2,(H,19,24)(H,21,22)
InChIKeyXDCNHAPIVDCSRB-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.86
Rot. Bonds5

About 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid

4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid (PubChem CID 4644869) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid
PubChem CID4644869
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClN3O3S/c17-11-3-5-12(6-4-11)20-14(18-19-16(20)24)9-23-13-7-1-10(2-8-13)15(21)22/h1-8H,9H2,(H,19,24)(H,21,22)
InChIKeyXDCNHAPIVDCSRB-UHFFFAOYSA-N
XLogP3.86
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid (CID 4644869) is 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid?
The InChIKey is XDCNHAPIVDCSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-11-3-5-12(6-4-11)20-14(18-19-16(20)24)9-23-13-7-1-10(2-8-13)15(21)22/h1-8H,9H2,(H,19,24)(H,21,22).
What are the key properties of 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid?
4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid has a molecular weight of 361.81 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 4644869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).