4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide

C19H14N8O3S — CID 164622062

IUPAC4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESN#Cc1cccnc1-c1nccc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)n1
InChIInChI=1S/C19H14N8O3S/c20-10-13-2-1-8-22-18(13)19-23-9-7-17(24-19)30-12-14-11-27(26-25-14)15-3-5-16(6-4-15)31(21,28)29/h1-9,11H,12H2,(H2,21,28,29)
InChIKeyQOOQSMCHFQJMSP-UHFFFAOYSA-N
MW434.44 g/mol
LogP1.22
Rot. Bonds6

About 4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide

4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164622062) has the molecular formula C19H14N8O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164622062
Molecular FormulaC19H14N8O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESN#Cc1cccnc1-c1nccc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)n1
InChIInChI=1S/C19H14N8O3S/c20-10-13-2-1-8-22-18(13)19-23-9-7-17(24-19)30-12-14-11-27(26-25-14)15-3-5-16(6-4-15)31(21,28)29/h1-9,11H,12H2,(H2,21,28,29)
InChIKeyQOOQSMCHFQJMSP-UHFFFAOYSA-N
XLogP1.22
TPSA162.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164622062) is 4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is N#Cc1cccnc1-c1nccc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)n1.
What is the InChIKey of 4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is QOOQSMCHFQJMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N8O3S/c20-10-13-2-1-8-22-18(13)19-23-9-7-17(24-19)30-12-14-11-27(26-25-14)15-3-5-16(6-4-15)31(21,28)29/h1-9,11H,12H2,(H2,21,28,29).
What are the key properties of 4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 434.44 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3-cyano-2-pyridinyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164622062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).