7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one

C20H18N4O3 — CID 50967226

IUPAC7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one
SMILESCC(C)c1nc(COc2ccc3ccc(=O)oc3c2)n(-c2ccccn2)n1
InChIInChI=1S/C20H18N4O3/c1-13(2)20-22-18(24(23-20)17-5-3-4-10-21-17)12-26-15-8-6-14-7-9-19(25)27-16(14)11-15/h3-11,13H,12H2,1-2H3
InChIKeyBAERRUNRQQGBPW-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.47
Rot. Bonds5

About 7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one

7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one (PubChem CID 50967226) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one
PubChem CID50967226
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one
SMILESCC(C)c1nc(COc2ccc3ccc(=O)oc3c2)n(-c2ccccn2)n1
InChIInChI=1S/C20H18N4O3/c1-13(2)20-22-18(24(23-20)17-5-3-4-10-21-17)12-26-15-8-6-14-7-9-19(25)27-16(14)11-15/h3-11,13H,12H2,1-2H3
InChIKeyBAERRUNRQQGBPW-UHFFFAOYSA-N
XLogP3.47
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one?
The IUPAC name of 7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one (CID 50967226) is 7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one.
What is the SMILES notation for 7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one?
The canonical SMILES for 7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one is CC(C)c1nc(COc2ccc3ccc(=O)oc3c2)n(-c2ccccn2)n1.
What is the InChIKey of 7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one?
The InChIKey is BAERRUNRQQGBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13(2)20-22-18(24(23-20)17-5-3-4-10-21-17)12-26-15-8-6-14-7-9-19(25)27-16(14)11-15/h3-11,13H,12H2,1-2H3.
What are the key properties of 7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one?
7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one has a molecular weight of 362.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-propan-2-yl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methoxy]chromen-2-one is sourced from PubChem (CID 50967226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).