7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one

C24H24N6O4 — CID 162654393

IUPAC7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCCCCn3cc(COn4nnc5ccccc54)nn3)cc2o1
InChIInChI=1S/C24H24N6O4/c31-24-12-10-18-9-11-20(15-23(18)34-24)32-14-6-2-1-5-13-29-16-19(25-27-29)17-33-30-22-8-4-3-7-21(22)26-28-30/h3-4,7-12,15-16H,1-2,5-6,13-14,17H2
InChIKeyPHSRFYJHJLGCBZ-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.40
Rot. Bonds11

About 7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one

7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one (PubChem CID 162654393) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one.

Molecular Properties

Compound Name7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one
PubChem CID162654393
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCCCCn3cc(COn4nnc5ccccc54)nn3)cc2o1
InChIInChI=1S/C24H24N6O4/c31-24-12-10-18-9-11-20(15-23(18)34-24)32-14-6-2-1-5-13-29-16-19(25-27-29)17-33-30-22-8-4-3-7-21(22)26-28-30/h3-4,7-12,15-16H,1-2,5-6,13-14,17H2
InChIKeyPHSRFYJHJLGCBZ-UHFFFAOYSA-N
XLogP3.40
TPSA110.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-(5-pyrazol-1-ylpentoxy)chromen-2-one
CID 178078577
7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
CID 134816752
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one;hydrochloride
CID 134816751
7-[[1-(3-fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192671
6-(2-oxochromen-7-yl)oxyhexanal
CID 11414285
N-[3-(benzimidazol-1-yl)propyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 51221936
[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate
CID 127043880
5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one
CID 155295029
bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate
CID 86595691
7-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxy]chromen-2-one
CID 24766814

Frequently Asked Questions

What is the IUPAC name of 7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one?
The IUPAC name of 7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one (CID 162654393) is 7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one.
What is the SMILES notation for 7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one?
The canonical SMILES for 7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one is O=c1ccc2ccc(OCCCCCCn3cc(COn4nnc5ccccc54)nn3)cc2o1.
What is the InChIKey of 7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one?
The InChIKey is PHSRFYJHJLGCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c31-24-12-10-18-9-11-20(15-23(18)34-24)32-14-6-2-1-5-13-29-16-19(25-27-29)17-33-30-22-8-4-3-7-21(22)26-28-30/h3-4,7-12,15-16H,1-2,5-6,13-14,17H2.
What are the key properties of 7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one?
7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one has a molecular weight of 460.49 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one is sourced from PubChem (CID 162654393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).