2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid

C12H10ClN3O2S — CID 29129917

IUPAC2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(-n2c(C3CC3)n[nH]c2=S)ccc1Cl
InChIInChI=1S/C12H10ClN3O2S/c13-9-4-3-7(5-8(9)11(17)18)16-10(6-1-2-6)14-15-12(16)19/h3-6H,1-2H2,(H,15,19)(H,17,18)
InChIKeyIAKNVAOHAJMEPF-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.16
Rot. Bonds3

About 2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid

2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 29129917) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
PubChem CID29129917
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(-n2c(C3CC3)n[nH]c2=S)ccc1Cl
InChIInChI=1S/C12H10ClN3O2S/c13-9-4-3-7(5-8(9)11(17)18)16-10(6-1-2-6)14-15-12(16)19/h3-6H,1-2H2,(H,15,19)(H,17,18)
InChIKeyIAKNVAOHAJMEPF-UHFFFAOYSA-N
XLogP3.16
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid (CID 29129917) is 2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid is O=C(O)c1cc(-n2c(C3CC3)n[nH]c2=S)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is IAKNVAOHAJMEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c13-9-4-3-7(5-8(9)11(17)18)16-10(6-1-2-6)14-15-12(16)19/h3-6H,1-2H2,(H,15,19)(H,17,18).
What are the key properties of 2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 295.75 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 29129917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).