1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole

C22H29N9O3 — CID 154680312

IUPAC1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole
SMILESCCC(CC)n1cc(COc2cc(OCc3cn(CC)nn3)cc(OCc3cn[nH]n3)c2)nn1
InChIInChI=1S/C22H29N9O3/c1-4-19(5-2)31-12-18(26-29-31)15-34-22-8-20(32-13-16-10-23-27-24-16)7-21(9-22)33-14-17-11-30(6-3)28-25-17/h7-12,19H,4-6,13-15H2,1-3H3,(H,23,24,27)
InChIKeyOYOZDQXNRUKROY-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.11
Rot. Bonds13

About 1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole

1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole (PubChem CID 154680312) has the molecular formula C22H29N9O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole.

Molecular Properties

Compound Name1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole
PubChem CID154680312
Molecular FormulaC22H29N9O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole
SMILESCCC(CC)n1cc(COc2cc(OCc3cn(CC)nn3)cc(OCc3cn[nH]n3)c2)nn1
InChIInChI=1S/C22H29N9O3/c1-4-19(5-2)31-12-18(26-29-31)15-34-22-8-20(32-13-16-10-23-27-24-16)7-21(9-22)33-14-17-11-30(6-3)28-25-17/h7-12,19H,4-6,13-15H2,1-3H3,(H,23,24,27)
InChIKeyOYOZDQXNRUKROY-UHFFFAOYSA-N
XLogP3.11
TPSA130.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol
CID 167992744
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
1-ethyl-4-(sulfanyloxymethyl)triazole
CID 177230256
2-(1-pentan-3-yltriazol-4-yl)acetic acid
CID 107461337
4-(bromomethyl)-1-ethyltriazole
CID 62400485
bis(1,4-diethyltriazole);ethane
CID 160569546
(1-ethyltriazol-4-yl)-[(1-ethyltriazol-4-yl)methoxy]methanol
CID 174734332
2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine
CID 171637923
5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231347
5-[(1-octadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231346
4-(fluoromethyl)-1-heptan-4-yltriazole
CID 131994332
N-butan-2-yl-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 110210992

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole?
The IUPAC name of 1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole (CID 154680312) is 1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole.
What is the SMILES notation for 1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole?
The canonical SMILES for 1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole is CCC(CC)n1cc(COc2cc(OCc3cn(CC)nn3)cc(OCc3cn[nH]n3)c2)nn1.
What is the InChIKey of 1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole?
The InChIKey is OYOZDQXNRUKROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O3/c1-4-19(5-2)31-12-18(26-29-31)15-34-22-8-20(32-13-16-10-23-27-24-16)7-21(9-22)33-14-17-11-30(6-3)28-25-17/h7-12,19H,4-6,13-15H2,1-3H3,(H,23,24,27).
What are the key properties of 1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole?
1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole has a molecular weight of 467.53 g/mol, XLogP of 3.11, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[3-[(1-pentan-3-yltriazol-4-yl)methoxy]-5-(2H-triazol-4-ylmethoxy)phenoxy]methyl]triazole is sourced from PubChem (CID 154680312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).