1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole

C34H53N9O3 — CID 146565896

IUPAC1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole
SMILESCCCCCC(CCCC)n1cc(COc2cc(OCc3cn(C(C)CC)nn3)cc(OCc3cn(C(C)CCC)nn3)c2)nn1
InChIInChI=1S/C34H53N9O3/c1-7-11-13-16-31(15-12-8-2)43-22-30(37-40-43)25-46-34-18-32(44-23-28-20-41(38-35-28)26(5)10-4)17-33(19-34)45-24-29-21-42(39-36-29)27(6)14-9-3/h17-22,26-27,31H,7-16,23-25H2,1-6H3
InChIKeyPPLQQHFJILHSOC-UHFFFAOYSA-N
MW635.86 g/mol
LogP7.84
Rot. Bonds22

About 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole

1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole (PubChem CID 146565896) has the molecular formula C34H53N9O3 and a molecular weight of 635.86 g/mol. Its IUPAC name is 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole.

Molecular Properties

Compound Name1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole
PubChem CID146565896
Molecular FormulaC34H53N9O3
Molecular Weight635.86 g/mol
Exact Mass635.43
IUPAC Name1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole
SMILESCCCCCC(CCCC)n1cc(COc2cc(OCc3cn(C(C)CC)nn3)cc(OCc3cn(C(C)CCC)nn3)c2)nn1
InChIInChI=1S/C34H53N9O3/c1-7-11-13-16-31(15-12-8-2)43-22-30(37-40-43)25-46-34-18-32(44-23-28-20-41(38-35-28)26(5)10-4)17-33(19-34)45-24-29-21-42(39-36-29)27(6)14-9-3/h17-22,26-27,31H,7-16,23-25H2,1-6H3
InChIKeyPPLQQHFJILHSOC-UHFFFAOYSA-N
XLogP7.84
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.86
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-ethyltriazole
CID 138568192
4-(3-ethylnonoxymethyl)-1-propan-2-yltriazole
CID 170124166
1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole
CID 154680312
4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole
CID 130350688
4-(fluoromethyl)-1-heptan-4-yltriazole
CID 131994332
1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine
CID 66194250
1-butan-2-yltriazol-4-amine
CID 79530660
5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231347
2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine
CID 58069831
5-[(1-octadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231346
1-(1-pentan-2-yltriazol-4-yl)propan-1-ol
CID 107886610
2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine
CID 138698762

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole?
The IUPAC name of 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole (CID 146565896) is 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole.
What is the SMILES notation for 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole?
The canonical SMILES for 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole is CCCCCC(CCCC)n1cc(COc2cc(OCc3cn(C(C)CC)nn3)cc(OCc3cn(C(C)CCC)nn3)c2)nn1.
What is the InChIKey of 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole?
The InChIKey is PPLQQHFJILHSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N9O3/c1-7-11-13-16-31(15-12-8-2)43-22-30(37-40-43)25-46-34-18-32(44-23-28-20-41(38-35-28)26(5)10-4)17-33(19-34)45-24-29-21-42(39-36-29)27(6)14-9-3/h17-22,26-27,31H,7-16,23-25H2,1-6H3.
What are the key properties of 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole?
1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole has a molecular weight of 635.86 g/mol, XLogP of 7.84, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole is sourced from PubChem (CID 146565896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).