4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one

C21H18N6O3 — CID 162652389

IUPAC4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one
SMILESO=c1cc(OCCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1
InChIInChI=1S/C21H18N6O3/c28-21-12-20(16-6-1-4-9-19(16)30-21)29-11-5-10-26-13-15(22-24-26)14-27-18-8-3-2-7-17(18)23-25-27/h1-4,6-9,12-13H,5,10-11,14H2
InChIKeyXMXRNHMETNSBBP-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.65
Rot. Bonds7

About 4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one

4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one (PubChem CID 162652389) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one
PubChem CID162652389
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one
SMILESO=c1cc(OCCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1
InChIInChI=1S/C21H18N6O3/c28-21-12-20(16-6-1-4-9-19(16)30-21)29-11-5-10-26-13-15(22-24-26)14-27-18-8-3-2-7-17(18)23-25-27/h1-4,6-9,12-13H,5,10-11,14H2
InChIKeyXMXRNHMETNSBBP-UHFFFAOYSA-N
XLogP2.65
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one?
The IUPAC name of 4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one (CID 162652389) is 4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one.
What is the SMILES notation for 4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one?
The canonical SMILES for 4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one is O=c1cc(OCCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1.
What is the InChIKey of 4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one?
The InChIKey is XMXRNHMETNSBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c28-21-12-20(16-6-1-4-9-19(16)30-21)29-11-5-10-26-13-15(22-24-26)14-27-18-8-3-2-7-17(18)23-25-27/h1-4,6-9,12-13H,5,10-11,14H2.
What are the key properties of 4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one?
4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one has a molecular weight of 402.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]propoxy]chromen-2-one is sourced from PubChem (CID 162652389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).