thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate

C15H9ClN4O2S — CID 10936875

IUPACthiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate
SMILESO=C(OCc1cccs1)c1cnn2c1nnc1ccc(Cl)cc12
InChIInChI=1S/C15H9ClN4O2S/c16-9-3-4-12-13(6-9)20-14(19-18-12)11(7-17-20)15(21)22-8-10-2-1-5-23-10/h1-7H,8H2
InChIKeyBDISWVKOOATATE-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.35
Rot. Bonds3

About thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate

thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate (PubChem CID 10936875) has the molecular formula C15H9ClN4O2S and a molecular weight of 344.78 g/mol. Its IUPAC name is thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate
PubChem CID10936875
Molecular FormulaC15H9ClN4O2S
Molecular Weight344.78 g/mol
Exact Mass344.01
IUPAC Namethiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate
SMILESO=C(OCc1cccs1)c1cnn2c1nnc1ccc(Cl)cc12
InChIInChI=1S/C15H9ClN4O2S/c16-9-3-4-12-13(6-9)20-14(19-18-12)11(7-17-20)15(21)22-8-10-2-1-5-23-10/h1-7H,8H2
InChIKeyBDISWVKOOATATE-UHFFFAOYSA-N
XLogP3.35
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate (CID 10936875) is thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate is O=C(OCc1cccs1)c1cnn2c1nnc1ccc(Cl)cc12.
What is the InChIKey of thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate?
The InChIKey is BDISWVKOOATATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O2S/c16-9-3-4-12-13(6-9)20-14(19-18-12)11(7-17-20)15(21)22-8-10-2-1-5-23-10/h1-7H,8H2.
What are the key properties of thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate?
thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate has a molecular weight of 344.78 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate is sourced from PubChem (CID 10936875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).