butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one

C18H35N3O2 — CID 170738502

IUPACbutane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
SMILESCC.CC(=O)COC1CCCCCc2nnn(C)c21.CCCC
InChIInChI=1S/C12H19N3O2.C4H10.C2H6/c1-9(16)8-17-11-7-5-3-4-6-10-12(11)15(2)14-13-10;1-3-4-2;1-2/h11H,3-8H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyOTTHTLVYDJZKFB-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.41
Rot. Bonds4

About butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one

butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one (PubChem CID 170738502) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one.

Molecular Properties

Compound Namebutane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
PubChem CID170738502
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Namebutane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
SMILESCC.CC(=O)COC1CCCCCc2nnn(C)c21.CCCC
InChIInChI=1S/C12H19N3O2.C4H10.C2H6/c1-9(16)8-17-11-7-5-3-4-6-10-12(11)15(2)14-13-10;1-3-4-2;1-2/h11H,3-8H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyOTTHTLVYDJZKFB-UHFFFAOYSA-N
XLogP4.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one
CID 142474542
3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one
CID 142474589
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
ethane;bis(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole)
CID 162053604
ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 165027699
ethane;methane;3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 160943184
3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one
CID 166809450
N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine
CID 83875590
1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
CID 134575349
2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid
CID 168986640
2-[[5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylacetamide
CID 131652679
4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide
CID 167274788

Frequently Asked Questions

What is the IUPAC name of butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
The IUPAC name of butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one (CID 170738502) is butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one.
What is the SMILES notation for butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
The canonical SMILES for butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one is CC.CC(=O)COC1CCCCCc2nnn(C)c21.CCCC.
What is the InChIKey of butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
The InChIKey is OTTHTLVYDJZKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2.C4H10.C2H6/c1-9(16)8-17-11-7-5-3-4-6-10-12(11)15(2)14-13-10;1-3-4-2;1-2/h11H,3-8H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one has a molecular weight of 325.50 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one is sourced from PubChem (CID 170738502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).