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5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C54H67N15O11S2 — CID 158028238

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCC(=O)c1cccnc1C.Cc1nc(-c2nnn(C)c2C(=O)O)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)OC(C)c2cccnc2C)ccc1NS(C)(=O)=O.Cc1ncccc1C(C)O.Cc1ncccc1C(C)O
InChIInChI=1S/C19H23N7O4S.C11H13N5O4S.2C8H11NO.C8H9NO/c1-11-14(7-6-10-20-11)13(3)30-19(27)22-18-17(23-25-26(18)4)16-9-8-15(12(2)21-16)24-31(5,28)29;1-6-7(14-21(3,19)20)4-5-8(12-6)9-10(11(17)18)16(2)15-13-9;3*1-6-8(7(2)10)4-3-5-9-6/h6-10,13,24H,1-5H3,(H,22,27);4-5,14H,1-3H3,(H,17,18);2*3-5,7,10H,1-2H3;3-5H,1-2H3
InChIKeyFGVZYDXOCMYYAH-UHFFFAOYSA-N
MW1166.36 g/mol
LogP7.30
Rot. Bonds13

About 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 158028238) has the molecular formula C54H67N15O11S2 and a molecular weight of 1166.36 g/mol. Its IUPAC name is 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID158028238
Molecular FormulaC54H67N15O11S2
Molecular Weight1166.36 g/mol
Exact Mass1165.46
IUPAC Name5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCC(=O)c1cccnc1C.Cc1nc(-c2nnn(C)c2C(=O)O)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)OC(C)c2cccnc2C)ccc1NS(C)(=O)=O.Cc1ncccc1C(C)O.Cc1ncccc1C(C)O
InChIInChI=1S/C19H23N7O4S.C11H13N5O4S.2C8H11NO.C8H9NO/c1-11-14(7-6-10-20-11)13(3)30-19(27)22-18-17(23-25-26(18)4)16-9-8-15(12(2)21-16)24-31(5,28)29;1-6-7(14-21(3,19)20)4-5-8(12-6)9-10(11(17)18)16(2)15-13-9;3*1-6-8(7(2)10)4-3-5-9-6/h6-10,13,24H,1-5H3,(H,22,27);4-5,14H,1-3H3,(H,17,18);2*3-5,7,10H,1-2H3;3-5H,1-2H3
InChIKeyFGVZYDXOCMYYAH-UHFFFAOYSA-N
XLogP7.30
TPSA364.26 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001166.36
LogP ≤ 57.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 158028238) is 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is CC(=O)c1cccnc1C.Cc1nc(-c2nnn(C)c2C(=O)O)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)OC(C)c2cccnc2C)ccc1NS(C)(=O)=O.Cc1ncccc1C(C)O.Cc1ncccc1C(C)O.
What is the InChIKey of 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is FGVZYDXOCMYYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4S.C11H13N5O4S.2C8H11NO.C8H9NO/c1-11-14(7-6-10-20-11)13(3)30-19(27)22-18-17(23-25-26(18)4)16-9-8-15(12(2)21-16)24-31(5,28)29;1-6-7(14-21(3,19)20)4-5-8(12-6)9-10(11(17)18)16(2)15-13-9;3*1-6-8(7(2)10)4-3-5-9-6/h6-10,13,24H,1-5H3,(H,22,27);4-5,14H,1-3H3,(H,17,18);2*3-5,7,10H,1-2H3;3-5H,1-2H3.
What are the key properties of 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1166.36 g/mol, XLogP of 7.30, 13 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;bis(1-(2-methyl-3-pyridinyl)ethanol);1-(2-methyl-3-pyridinyl)ethanone;1-(2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 158028238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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