4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione

C23H21N3O3 — CID 139316203

IUPAC4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)n([C@H]2C=CC=C[C@@H]2c2ccccc2)c1=O
InChIInChI=1S/C23H21N3O3/c1-24-22(28)25(16-21(27)18-12-6-3-7-13-18)26(23(24)29)20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-15,19-20H,16H2,1H3/t19-,20+/m1/s1
InChIKeyFHBYFINCRMSHDI-UXHICEINSA-N
MW387.44 g/mol
LogP2.68
Rot. Bonds5

About 4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione

4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione (PubChem CID 139316203) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
PubChem CID139316203
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)n([C@H]2C=CC=C[C@@H]2c2ccccc2)c1=O
InChIInChI=1S/C23H21N3O3/c1-24-22(28)25(16-21(27)18-12-6-3-7-13-18)26(23(24)29)20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-15,19-20H,16H2,1H3/t19-,20+/m1/s1
InChIKeyFHBYFINCRMSHDI-UXHICEINSA-N
XLogP2.68
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione (CID 139316203) is 4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione is Cn1c(=O)n(CC(=O)c2ccccc2)n([C@H]2C=CC=C[C@@H]2c2ccccc2)c1=O.
What is the InChIKey of 4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is FHBYFINCRMSHDI-UXHICEINSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-24-22(28)25(16-21(27)18-12-6-3-7-13-18)26(23(24)29)20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-15,19-20H,16H2,1H3/t19-,20+/m1/s1.
What are the key properties of 4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 387.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139316203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).