7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one

C20H15N5O3 — CID 134130524

IUPAC7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one
SMILESCn1c(-c2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)nc2ccccc21
InChIInChI=1S/C20H15N5O3/c1-24-17-5-3-2-4-15(17)21-20(24)16-11-25(23-22-16)10-12-8-19(27)28-18-9-13(26)6-7-14(12)18/h2-9,11,26H,10H2,1H3
InChIKeyJQOSYXBUGRICHK-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.69
Rot. Bonds3

About 7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one

7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one (PubChem CID 134130524) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one
PubChem CID134130524
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one
SMILESCn1c(-c2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)nc2ccccc21
InChIInChI=1S/C20H15N5O3/c1-24-17-5-3-2-4-15(17)21-20(24)16-11-25(23-22-16)10-12-8-19(27)28-18-9-13(26)6-7-14(12)18/h2-9,11,26H,10H2,1H3
InChIKeyJQOSYXBUGRICHK-UHFFFAOYSA-N
XLogP2.69
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one (CID 134130524) is 7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one is Cn1c(-c2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)nc2ccccc21.
What is the InChIKey of 7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one?
The InChIKey is JQOSYXBUGRICHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-24-17-5-3-2-4-15(17)21-20(24)16-11-25(23-22-16)10-12-8-19(27)28-18-9-13(26)6-7-14(12)18/h2-9,11,26H,10H2,1H3.
What are the key properties of 7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one?
7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one has a molecular weight of 373.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 134130524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).