1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one

C16H13N5O3S — CID 75424501

IUPAC1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N1Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C16H13N5O3S/c22-16-18-14-8-4-5-9-15(14)25(23,24)20(16)11-12-10-17-21(19-12)13-6-2-1-3-7-13/h1-10H,11H2,(H,18,22)
InChIKeyYTTFIIHXAHCGJP-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.00
Rot. Bonds3

About 1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one

1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 75424501) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID75424501
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N1Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C16H13N5O3S/c22-16-18-14-8-4-5-9-15(14)25(23,24)20(16)11-12-10-17-21(19-12)13-6-2-1-3-7-13/h1-10H,11H2,(H,18,22)
InChIKeyYTTFIIHXAHCGJP-UHFFFAOYSA-N
XLogP2.00
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one (CID 75424501) is 1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2ccccc2S(=O)(=O)N1Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of 1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is YTTFIIHXAHCGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c22-16-18-14-8-4-5-9-15(14)25(23,24)20(16)11-12-10-17-21(19-12)13-6-2-1-3-7-13/h1-10H,11H2,(H,18,22).
What are the key properties of 1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 355.38 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(2-phenyltriazol-4-yl)methyl]-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 75424501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).