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

C22H29N3O2 — CID 139316198

IUPAC1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCCCCC1=CC=C[C@H](c2ccccc2)[C@H]1n1[nH]c(=O)n(C)c1=O
InChIInChI=1S/C22H29N3O2/c1-3-4-5-6-8-14-18-15-11-16-19(17-12-9-7-10-13-17)20(18)25-22(27)24(2)21(26)23-25/h7,9-13,15-16,19-20H,3-6,8,14H2,1-2H3,(H,23,26)/t19-,20+/m1/s1
InChIKeyKHJZOALOUCFFBY-UXHICEINSA-N
MW367.49 g/mol
LogP4.06
Rot. Bonds8

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

1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione (PubChem CID 139316198) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
PubChem CID139316198
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCCCCC1=CC=C[C@H](c2ccccc2)[C@H]1n1[nH]c(=O)n(C)c1=O
InChIInChI=1S/C22H29N3O2/c1-3-4-5-6-8-14-18-15-11-16-19(17-12-9-7-10-13-17)20(18)25-22(27)24(2)21(26)23-25/h7,9-13,15-16,19-20H,3-6,8,14H2,1-2H3,(H,23,26)/t19-,20+/m1/s1
InChIKeyKHJZOALOUCFFBY-UXHICEINSA-N
XLogP4.06
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione (CID 139316198) is 1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione is CCCCCCCC1=CC=C[C@H](c2ccccc2)[C@H]1n1[nH]c(=O)n(C)c1=O.
What is the InChIKey of 1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is KHJZOALOUCFFBY-UXHICEINSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-3-4-5-6-8-14-18-15-11-16-19(17-12-9-7-10-13-17)20(18)25-22(27)24(2)21(26)23-25/h7,9-13,15-16,19-20H,3-6,8,14H2,1-2H3,(H,23,26)/t19-,20+/m1/s1.
What are the key properties of 1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 367.49 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139316198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).