4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione

C12H15N3O2 — CID 139316500

IUPAC4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
SMILESC=C(C)[C@H]1C=CC=C[C@@H]1n1[nH]c(=O)n(C)c1=O
InChIInChI=1S/C12H15N3O2/c1-8(2)9-6-4-5-7-10(9)15-12(17)14(3)11(16)13-15/h4-7,9-10H,1H2,2-3H3,(H,13,16)/t9-,10+/m1/s1
InChIKeyHNLHEZNQKULABC-ZJUUUORDSA-N
MW233.27 g/mol
LogP0.73
Rot. Bonds2

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

4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione (PubChem CID 139316500) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
PubChem CID139316500
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
SMILESC=C(C)[C@H]1C=CC=C[C@@H]1n1[nH]c(=O)n(C)c1=O
InChIInChI=1S/C12H15N3O2/c1-8(2)9-6-4-5-7-10(9)15-12(17)14(3)11(16)13-15/h4-7,9-10H,1H2,2-3H3,(H,13,16)/t9-,10+/m1/s1
InChIKeyHNLHEZNQKULABC-ZJUUUORDSA-N
XLogP0.73
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione (CID 139316500) is 4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione is C=C(C)[C@H]1C=CC=C[C@@H]1n1[nH]c(=O)n(C)c1=O.
What is the InChIKey of 4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is HNLHEZNQKULABC-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(2)9-6-4-5-7-10(9)15-12(17)14(3)11(16)13-15/h4-7,9-10H,1H2,2-3H3,(H,13,16)/t9-,10+/m1/s1.
What are the key properties of 4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 233.27 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139316500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).