3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one

C15H25N3O2 — CID 142474589

IUPAC3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one
SMILESCC(C)C(=O)COC1CCCCCCc2c1nnn2C
InChIInChI=1S/C15H25N3O2/c1-11(2)13(19)10-20-14-9-7-5-4-6-8-12-15(14)16-17-18(12)3/h11,14H,4-10H2,1-3H3
InChIKeyVLKLDHVMJXUNQJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.60
Rot. Bonds4

About 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one

3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one (PubChem CID 142474589) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one
PubChem CID142474589
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one
SMILESCC(C)C(=O)COC1CCCCCCc2c1nnn2C
InChIInChI=1S/C15H25N3O2/c1-11(2)13(19)10-20-14-9-7-5-4-6-8-12-15(14)16-17-18(12)3/h11,14H,4-10H2,1-3H3
InChIKeyVLKLDHVMJXUNQJ-UHFFFAOYSA-N
XLogP2.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one with MolForge

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Related Compounds

3-methyl-1-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one
CID 142474542
1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
CID 134575349
3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one
CID 166809450
5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one
CID 164954370
1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane
CID 170738950
N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide
CID 168969035
butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
CID 170738502
2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate
CID 167100637
4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 139483336
1-cyclobutyloxy-3-methylbutan-2-one
CID 79396416
N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide
CID 167275407
ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)
CID 162053604

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one?
The IUPAC name of 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one (CID 142474589) is 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one is CC(C)C(=O)COC1CCCCCCc2c1nnn2C.
What is the InChIKey of 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one?
The InChIKey is VLKLDHVMJXUNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)13(19)10-20-14-9-7-5-4-6-8-12-15(14)16-17-18(12)3/h11,14H,4-10H2,1-3H3.
What are the key properties of 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one?
3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one has a molecular weight of 279.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one is sourced from PubChem (CID 142474589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).