4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen

C28H41N5O4 — CID 142359205

IUPAC4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen
SMILESCC.CCO[C@@H](CC)c1ncc(C)cn1.COc1cccc(OC)c1-n1c(C)nnc1-c1ccc(C)o1.[H][H]
InChIInChI=1S/C16H17N3O3.C10H16N2O.C2H6.H2/c1-10-8-9-14(22-10)16-18-17-11(2)19(16)15-12(20-3)6-5-7-13(15)21-4;1-4-9(13-5-2)10-11-6-8(3)7-12-10;1-2;/h5-9H,1-4H3;6-7,9H,4-5H2,1-3H3;1-2H3;1H/t;9-;;/m.0../s1
InChIKeyGDJRTMPMQAJANI-DBQHITQZSA-N
MW511.67 g/mol
LogP6.71
Rot. Bonds8

About 4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen

4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen (PubChem CID 142359205) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen
PubChem CID142359205
Molecular FormulaC28H41N5O4
Molecular Weight511.67 g/mol
Exact Mass511.32
IUPAC Name4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen
SMILESCC.CCO[C@@H](CC)c1ncc(C)cn1.COc1cccc(OC)c1-n1c(C)nnc1-c1ccc(C)o1.[H][H]
InChIInChI=1S/C16H17N3O3.C10H16N2O.C2H6.H2/c1-10-8-9-14(22-10)16-18-17-11(2)19(16)15-12(20-3)6-5-7-13(15)21-4;1-4-9(13-5-2)10-11-6-8(3)7-12-10;1-2;/h5-9H,1-4H3;6-7,9H,4-5H2,1-3H3;1-2H3;1H/t;9-;;/m.0../s1
InChIKeyGDJRTMPMQAJANI-DBQHITQZSA-N
XLogP6.71
TPSA97.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine
CID 147016529
4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;5-fluoro-2-(2-methylpropyl)pyrimidine;methanol;molecular hydrogen
CID 142359372
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
CID 155417590
3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole
CID 134542777
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-hydroxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134552353
2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine
CID 160972851
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 158713300
ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate
CID 135340256
2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
CID 159326921
(1R,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134543533
N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine
CID 142359054
ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate
CID 140919068

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen (CID 142359205) is 4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen is CC.CCO[C@@H](CC)c1ncc(C)cn1.COc1cccc(OC)c1-n1c(C)nnc1-c1ccc(C)o1.[H][H].
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen?
The InChIKey is GDJRTMPMQAJANI-DBQHITQZSA-N. The full InChI is InChI=1S/C16H17N3O3.C10H16N2O.C2H6.H2/c1-10-8-9-14(22-10)16-18-17-11(2)19(16)15-12(20-3)6-5-7-13(15)21-4;1-4-9(13-5-2)10-11-6-8(3)7-12-10;1-2;/h5-9H,1-4H3;6-7,9H,4-5H2,1-3H3;1-2H3;1H/t;9-;;/m.0../s1.
What are the key properties of 4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen?
4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen has a molecular weight of 511.67 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;ethane;2-[(1S)-1-ethoxypropyl]-5-methylpyrimidine;molecular hydrogen is sourced from PubChem (CID 142359205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).