7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one

C19H24N4O4 — CID 171909089

IUPAC7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one
SMILESCOCCn1cnnc1CNC(C)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C19H24N4O4/c1-13-8-19(24)27-17-9-15(4-5-16(13)17)26-11-14(2)20-10-18-22-21-12-23(18)6-7-25-3/h4-5,8-9,12,14,20H,6-7,10-11H2,1-3H3
InChIKeyGJZOTINAEFMBRC-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.90
Rot. Bonds9

About 7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one

7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one (PubChem CID 171909089) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one
PubChem CID171909089
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one
SMILESCOCCn1cnnc1CNC(C)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C19H24N4O4/c1-13-8-19(24)27-17-9-15(4-5-16(13)17)26-11-14(2)20-10-18-22-21-12-23(18)6-7-25-3/h4-5,8-9,12,14,20H,6-7,10-11H2,1-3H3
InChIKeyGJZOTINAEFMBRC-UHFFFAOYSA-N
XLogP1.90
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.90
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-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one (CID 171909089) is 7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one is COCCn1cnnc1CNC(C)COc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one?
The InChIKey is GJZOTINAEFMBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-13-8-19(24)27-17-9-15(4-5-16(13)17)26-11-14(2)20-10-18-22-21-12-23(18)6-7-25-3/h4-5,8-9,12,14,20H,6-7,10-11H2,1-3H3.
What are the key properties of 7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one?
7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one has a molecular weight of 372.43 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methylamino]propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 171909089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).