3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide

C14H14ClN5O4S — CID 86582970

IUPAC3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide
SMILESCOc1cnc(OC)n2nc(NS(=O)(=O)c3cccc(Cl)c3C)nc12
InChIInChI=1S/C14H14ClN5O4S/c1-8-9(15)5-4-6-11(8)25(21,22)19-13-17-12-10(23-2)7-16-14(24-3)20(12)18-13/h4-7H,1-3H3,(H,18,19)
InChIKeyJNBAZGSBDREKOH-UHFFFAOYSA-N
MW383.82 g/mol
LogP1.90
Rot. Bonds5

About 3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide

3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide (PubChem CID 86582970) has the molecular formula C14H14ClN5O4S and a molecular weight of 383.82 g/mol. Its IUPAC name is 3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide
PubChem CID86582970
Molecular FormulaC14H14ClN5O4S
Molecular Weight383.82 g/mol
Exact Mass383.05
IUPAC Name3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide
SMILESCOc1cnc(OC)n2nc(NS(=O)(=O)c3cccc(Cl)c3C)nc12
InChIInChI=1S/C14H14ClN5O4S/c1-8-9(15)5-4-6-11(8)25(21,22)19-13-17-12-10(23-2)7-16-14(24-3)20(12)18-13/h4-7H,1-3H3,(H,18,19)
InChIKeyJNBAZGSBDREKOH-UHFFFAOYSA-N
XLogP1.90
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.82
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide (CID 86582970) is 3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide is COc1cnc(OC)n2nc(NS(=O)(=O)c3cccc(Cl)c3C)nc12.
What is the InChIKey of 3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is JNBAZGSBDREKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O4S/c1-8-9(15)5-4-6-11(8)25(21,22)19-13-17-12-10(23-2)7-16-14(24-3)20(12)18-13/h4-7H,1-3H3,(H,18,19).
What are the key properties of 3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide?
3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 383.82 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 86582970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).