benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C55H73N11O2 — CID 159053937

IUPACbenzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC.CC.CCN.CCN.CCc1cccc(C(=O)Nc2cccc(-c3nncn3C)c2)c1.CCc1cccc(C(=O)Nc2cccc(-c3nncn3C)n2)c1.c1ccccc1.c1ccccc1
InChIInChI=1S/C18H18N4O.C17H17N5O.2C6H6.2C2H7N.2C2H6/c1-3-13-6-4-8-15(10-13)18(23)20-16-9-5-7-14(11-16)17-21-19-12-22(17)2;1-3-12-6-4-7-13(10-12)17(23)20-15-9-5-8-14(19-15)16-21-18-11-22(16)2;2*1-2-4-6-5-3-1;2*1-2-3;2*1-2/h4-12H,3H2,1-2H3,(H,20,23);4-11H,3H2,1-2H3,(H,19,20,23);2*1-6H;2*2-3H2,1H3;2*1-2H3
InChIKeyJXPWTFGGPBIRAU-UHFFFAOYSA-N
MW920.26 g/mol
LogP11.34
Rot. Bonds8

About benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 159053937) has the molecular formula C55H73N11O2 and a molecular weight of 920.26 g/mol. Its IUPAC name is benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Namebenzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID159053937
Molecular FormulaC55H73N11O2
Molecular Weight920.26 g/mol
Exact Mass919.59
IUPAC Namebenzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC.CC.CCN.CCN.CCc1cccc(C(=O)Nc2cccc(-c3nncn3C)c2)c1.CCc1cccc(C(=O)Nc2cccc(-c3nncn3C)n2)c1.c1ccccc1.c1ccccc1
InChIInChI=1S/C18H18N4O.C17H17N5O.2C6H6.2C2H7N.2C2H6/c1-3-13-6-4-8-15(10-13)18(23)20-16-9-5-7-14(11-16)17-21-19-12-22(17)2;1-3-12-6-4-7-13(10-12)17(23)20-15-9-5-8-14(19-15)16-21-18-11-22(16)2;2*1-2-4-6-5-3-1;2*1-2-3;2*1-2/h4-12H,3H2,1-2H3,(H,20,23);4-11H,3H2,1-2H3,(H,19,20,23);2*1-6H;2*2-3H2,1H3;2*1-2H3
InChIKeyJXPWTFGGPBIRAU-UHFFFAOYSA-N
XLogP11.34
TPSA184.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.26
LogP ≤ 511.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one
CID 157038858
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one
CID 166627131
N-(3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)-3-methylbenzamide
CID 7217794
N-(3-(3-(6-(2-(dimethylamino)ethylamino)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 45375869
N-(3-(3-(3-(2-(dimethylamino)acetamido)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880019
N-(3-(2-(1-methyl-1H-imidazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883539
N-(3-(2-(2-(2-(pyrrolidin-1-yl)ethylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883719
N-(3-(2-(2-(3-(pyrrolidin-1-yl)propylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883720
N-(3-(2-(2-(3-(2-oxopyrrolidin-1-yl)propylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883721
3-(4-cyclopropyl-1H-imidazol-1-yl)-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)benzamide
CID 57504995
N-{4-[2-(3-Methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}benzamide
CID 59759551
2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide
CID 134137100

Frequently Asked Questions

What is the IUPAC name of benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 159053937) is benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is CC.CC.CCN.CCN.CCc1cccc(C(=O)Nc2cccc(-c3nncn3C)c2)c1.CCc1cccc(C(=O)Nc2cccc(-c3nncn3C)n2)c1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is JXPWTFGGPBIRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O.C17H17N5O.2C6H6.2C2H7N.2C2H6/c1-3-13-6-4-8-15(10-13)18(23)20-16-9-5-7-14(11-16)17-21-19-12-22(17)2;1-3-12-6-4-7-13(10-12)17(23)20-15-9-5-8-14(19-15)16-21-18-11-22(16)2;2*1-2-4-6-5-3-1;2*1-2-3;2*1-2/h4-12H,3H2,1-2H3,(H,20,23);4-11H,3H2,1-2H3,(H,19,20,23);2*1-6H;2*2-3H2,1H3;2*1-2H3.
What are the key properties of benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 920.26 g/mol, XLogP of 11.34, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethanamine;ethane;3-ethyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide;3-ethyl-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 159053937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).