2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one

C21H18ClN3O4 — CID 71652845

IUPAC2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one
SMILESCc1cc(=O)oc2cc(OCCn3c(C)nn(-c4ccc(Cl)cc4)c3=O)ccc12
InChIInChI=1S/C21H18ClN3O4/c1-13-11-20(26)29-19-12-17(7-8-18(13)19)28-10-9-24-14(2)23-25(21(24)27)16-5-3-15(22)4-6-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyBLVYCTPKUXLYPK-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.49
Rot. Bonds5

About 2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one

2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one (PubChem CID 71652845) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one
PubChem CID71652845
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one
SMILESCc1cc(=O)oc2cc(OCCn3c(C)nn(-c4ccc(Cl)cc4)c3=O)ccc12
InChIInChI=1S/C21H18ClN3O4/c1-13-11-20(26)29-19-12-17(7-8-18(13)19)28-10-9-24-14(2)23-25(21(24)27)16-5-3-15(22)4-6-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyBLVYCTPKUXLYPK-UHFFFAOYSA-N
XLogP3.49
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.49
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 2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one (CID 71652845) is 2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one is Cc1cc(=O)oc2cc(OCCn3c(C)nn(-c4ccc(Cl)cc4)c3=O)ccc12.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one?
The InChIKey is BLVYCTPKUXLYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-13-11-20(26)29-19-12-17(7-8-18(13)19)28-10-9-24-14(2)23-25(21(24)27)16-5-3-15(22)4-6-16/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one has a molecular weight of 411.85 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71652845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).