5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid

C16H10ClN3O4S — CID 5311682

IUPAC5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)ccc1Cl
InChIInChI=1S/C16H10ClN3O4S/c17-11-3-2-9(6-10(11)15(21)22)20-14(18-19-16(20)25)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H,19,25)(H,21,22)
InChIKeyOMXKUPXCFDLPII-UHFFFAOYSA-N
MW375.79 g/mol
LogP3.68
Rot. Bonds3

About 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid

5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid (PubChem CID 5311682) has the molecular formula C16H10ClN3O4S and a molecular weight of 375.79 g/mol. Its IUPAC name is 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid
PubChem CID5311682
Molecular FormulaC16H10ClN3O4S
Molecular Weight375.79 g/mol
Exact Mass375.01
IUPAC Name5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)ccc1Cl
InChIInChI=1S/C16H10ClN3O4S/c17-11-3-2-9(6-10(11)15(21)22)20-14(18-19-16(20)25)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H,19,25)(H,21,22)
InChIKeyOMXKUPXCFDLPII-UHFFFAOYSA-N
XLogP3.68
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid
CID 5311827
2-chloro-5-(3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)benzoic acid
CID 16418236
2-chloro-5-(3-(4-ethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)benzoic acid
CID 16420841
5-[4-(1,3-Benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 1119193
5-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 5443075
5-(Benzo[d][1,3]dioxol-5-yl)-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 6502078
4-(3-(benzo[d][1,3]dioxol-5-yl)-5-mercapto-4H-1,2,4-triazol-4-yl)benzoic acid
CID 16416869
5-(1,3-Benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid
CID 28687637
Methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate
CID 100608250

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid (CID 5311682) is 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid is O=C(O)c1cc(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)ccc1Cl.
What is the InChIKey of 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid?
The InChIKey is OMXKUPXCFDLPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O4S/c17-11-3-2-9(6-10(11)15(21)22)20-14(18-19-16(20)25)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H,19,25)(H,21,22).
What are the key properties of 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid?
5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid has a molecular weight of 375.79 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 5311682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).