thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate

C15H9ClN4O3S — CID 10904506

IUPACthiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESO=C(OCc1ccsc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIInChI=1S/C15H9ClN4O3S/c16-10-1-2-12-13(5-10)19-14(18-20(12)22)11(6-17-19)15(21)23-7-9-3-4-24-8-9/h1-6,8H,7H2
InChIKeyYLRURIRIQRAQJJ-UHFFFAOYSA-N
MW360.78 g/mol
LogP2.59
Rot. Bonds3

About thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate

thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (PubChem CID 10904506) has the molecular formula C15H9ClN4O3S and a molecular weight of 360.78 g/mol. Its IUPAC name is thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.

Molecular Properties

Compound Namethiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
PubChem CID10904506
Molecular FormulaC15H9ClN4O3S
Molecular Weight360.78 g/mol
Exact Mass360.01
IUPAC Namethiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESO=C(OCc1ccsc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIInChI=1S/C15H9ClN4O3S/c16-10-1-2-12-13(5-10)19-14(18-20(12)22)11(6-17-19)15(21)23-7-9-3-4-24-8-9/h1-6,8H,7H2
InChIKeyYLRURIRIQRAQJJ-UHFFFAOYSA-N
XLogP2.59
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The IUPAC name of thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (CID 10904506) is thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.
What is the SMILES notation for thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The canonical SMILES for thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is O=C(OCc1ccsc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12.
What is the InChIKey of thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The InChIKey is YLRURIRIQRAQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O3S/c16-10-1-2-12-13(5-10)19-14(18-20(12)22)11(6-17-19)15(21)23-7-9-3-4-24-8-9/h1-6,8H,7H2.
What are the key properties of thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate has a molecular weight of 360.78 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is sourced from PubChem (CID 10904506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).