3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide

C35H38N12O6S — CID 142506593

IUPAC3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2n[nH]c(-c3ccccn3)n2)c1.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccc(=O)n(CCOc2ccccc2)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C20H17N7O3.C15H13N5O3S.4H2/c28-17-10-9-16(26-27(17)12-13-30-14-6-2-1-3-7-14)19(29)23-20-22-18(24-25-20)15-8-4-5-11-21-15;1-24(22,23)11-6-4-5-10(9-11)14(21)18-15-17-13(19-20-15)12-7-2-3-8-16-12;;;;/h1-11H,12-13H2,(H2,22,23,24,25,29);2-9H,1H3,(H2,17,18,19,20,21);4*1H
InChIKeyAKJOINSJDCATDV-UHFFFAOYSA-N
MW754.83 g/mol
LogP4.26
Rot. Bonds11

About 3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide

3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide (PubChem CID 142506593) has the molecular formula C35H38N12O6S and a molecular weight of 754.83 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide
PubChem CID142506593
Molecular FormulaC35H38N12O6S
Molecular Weight754.83 g/mol
Exact Mass754.28
IUPAC Name3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2n[nH]c(-c3ccccn3)n2)c1.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccc(=O)n(CCOc2ccccc2)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C20H17N7O3.C15H13N5O3S.4H2/c28-17-10-9-16(26-27(17)12-13-30-14-6-2-1-3-7-14)19(29)23-20-22-18(24-25-20)15-8-4-5-11-21-15;1-24(22,23)11-6-4-5-10(9-11)14(21)18-15-17-13(19-20-15)12-7-2-3-8-16-12;;;;/h1-11H,12-13H2,(H2,22,23,24,25,29);2-9H,1H3,(H2,17,18,19,20,21);4*1H
InChIKeyAKJOINSJDCATDV-UHFFFAOYSA-N
XLogP4.26
TPSA245.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide?
The IUPAC name of 3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide (CID 142506593) is 3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide.
What is the SMILES notation for 3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide?
The canonical SMILES for 3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide is CS(=O)(=O)c1cccc(C(=O)Nc2n[nH]c(-c3ccccn3)n2)c1.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccc(=O)n(CCOc2ccccc2)n1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide?
The InChIKey is AKJOINSJDCATDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3.C15H13N5O3S.4H2/c28-17-10-9-16(26-27(17)12-13-30-14-6-2-1-3-7-14)19(29)23-20-22-18(24-25-20)15-8-4-5-11-21-15;1-24(22,23)11-6-4-5-10(9-11)14(21)18-15-17-13(19-20-15)12-7-2-3-8-16-12;;;;/h1-11H,12-13H2,(H2,22,23,24,25,29);2-9H,1H3,(H2,17,18,19,20,21);4*1H.
What are the key properties of 3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide?
3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide has a molecular weight of 754.83 g/mol, XLogP of 4.26, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide;molecular hydrogen;6-oxo-1-(2-phenoxyethyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide is sourced from PubChem (CID 142506593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).