1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole

C31H47N3O2 — CID 159327303

IUPAC1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole
SMILESCC(C)(C)Oc1ccc(CCCCn2ccnn2)cc1.CCCCCc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C16H23N3O.C15H24O/c1-16(2,3)20-15-9-7-14(8-10-15)6-4-5-12-19-13-11-17-18-19;1-5-6-7-8-13-9-11-14(12-10-13)16-15(2,3)4/h7-11,13H,4-6,12H2,1-3H3;9-12H,5-8H2,1-4H3
InChIKeyLENJGBDXLSTTQO-UHFFFAOYSA-N
MW493.74 g/mol
LogP8.07
Rot. Bonds11

About 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole

1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole (PubChem CID 159327303) has the molecular formula C31H47N3O2 and a molecular weight of 493.74 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole
PubChem CID159327303
Molecular FormulaC31H47N3O2
Molecular Weight493.74 g/mol
Exact Mass493.37
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole
SMILESCC(C)(C)Oc1ccc(CCCCn2ccnn2)cc1.CCCCCc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C16H23N3O.C15H24O/c1-16(2,3)20-15-9-7-14(8-10-15)6-4-5-12-19-13-11-17-18-19;1-5-6-7-8-13-9-11-14(12-10-13)16-15(2,3)4/h7-11,13H,4-6,12H2,1-3H3;9-12H,5-8H2,1-4H3
InChIKeyLENJGBDXLSTTQO-UHFFFAOYSA-N
XLogP8.07
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole 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

1-[4-(4-propan-2-yloxyphenyl)butyl]triazole
CID 170376986
1-[(2-methylpropan-2-yl)oxy]-4-propylbenzene
CID 19097569
1-(3-phenylpropyl)triazole
CID 12811434
1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene
CID 172807239
methyl 2-[2-[4-[4-(triazol-1-yl)butyl]phenyl]ethylamino]acetate;tungsten;vanadium
CID 58653843
4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide
CID 11569411
2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 142575792
4-[4-(triazol-1-yl)butoxy]aniline
CID 143536159
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole (CID 159327303) is 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole is CC(C)(C)Oc1ccc(CCCCn2ccnn2)cc1.CCCCCc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole?
The InChIKey is LENJGBDXLSTTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.C15H24O/c1-16(2,3)20-15-9-7-14(8-10-15)6-4-5-12-19-13-11-17-18-19;1-5-6-7-8-13-9-11-14(12-10-13)16-15(2,3)4/h7-11,13H,4-6,12H2,1-3H3;9-12H,5-8H2,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole?
1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole has a molecular weight of 493.74 g/mol, XLogP of 8.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-4-pentylbenzene;1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole is sourced from PubChem (CID 159327303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).