1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one

C29H40N12O8 — CID 164930169

IUPAC1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one
SMILESCC(=O)Cn1cc(COCC(COCc2cn(CC(C)=O)nn2)(COCc2cn(CC(C)=O)nn2)COCc2cn(CC(C)=O)nn2)nn1
InChIInChI=1S/C29H40N12O8/c1-21(42)5-38-9-25(30-34-38)13-46-17-29(18-47-14-26-10-39(35-31-26)6-22(2)43,19-48-15-27-11-40(36-32-27)7-23(3)44)20-49-16-28-12-41(37-33-28)8-24(4)45/h9-12H,5-8,13-20H2,1-4H3
InChIKeyICPUBZVTUMKMOX-UHFFFAOYSA-N
MW684.72 g/mol
LogP-0.44
Rot. Bonds24

About 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one

1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one (PubChem CID 164930169) has the molecular formula C29H40N12O8 and a molecular weight of 684.72 g/mol. Its IUPAC name is 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one
PubChem CID164930169
Molecular FormulaC29H40N12O8
Molecular Weight684.72 g/mol
Exact Mass684.31
IUPAC Name1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one
SMILESCC(=O)Cn1cc(COCC(COCc2cn(CC(C)=O)nn2)(COCc2cn(CC(C)=O)nn2)COCc2cn(CC(C)=O)nn2)nn1
InChIInChI=1S/C29H40N12O8/c1-21(42)5-38-9-25(30-34-38)13-46-17-29(18-47-14-26-10-39(35-31-26)6-22(2)43,19-48-15-27-11-40(36-32-27)7-23(3)44)20-49-16-28-12-41(37-33-28)8-24(4)45/h9-12H,5-8,13-20H2,1-4H3
InChIKeyICPUBZVTUMKMOX-UHFFFAOYSA-N
XLogP-0.44
TPSA228.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.72
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one with MolForge

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Related Compounds

1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one
CID 168842019
1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide
CID 71726237
3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid
CID 118413483
1-[4-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propan-2-one
CID 174267162
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681
[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide
CID 53488016
1-[3-[2-hydroxy-3-[4-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]triazol-1-yl]propoxy]-2,2-bis[[2-hydroxy-3-[4-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]triazol-1-yl]propoxy]methyl]propoxy]-3-[4-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]triazol-1-yl]propan-2-ol
CID 58436343
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
CID 58003253
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-[[3-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-2,2-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]oxolan-2-yl]methyl acetate
CID 155525034
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
1-(2,2-dimethylpropyl)-4-(ethoxymethyl)triazole
CID 137417176

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one?
The IUPAC name of 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one (CID 164930169) is 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one is CC(=O)Cn1cc(COCC(COCc2cn(CC(C)=O)nn2)(COCc2cn(CC(C)=O)nn2)COCc2cn(CC(C)=O)nn2)nn1.
What is the InChIKey of 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one?
The InChIKey is ICPUBZVTUMKMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N12O8/c1-21(42)5-38-9-25(30-34-38)13-46-17-29(18-47-14-26-10-39(35-31-26)6-22(2)43,19-48-15-27-11-40(36-32-27)7-23(3)44)20-49-16-28-12-41(37-33-28)8-24(4)45/h9-12H,5-8,13-20H2,1-4H3.
What are the key properties of 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one?
1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one has a molecular weight of 684.72 g/mol, XLogP of -0.44, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one is sourced from PubChem (CID 164930169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).