(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C12H12N4O2 — CID 1308998

IUPAC(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@]12C(=O)N(n3cnnc3)C(=O)[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H12N4O2/c1-12-8-3-2-7(4-8)9(12)10(17)16(11(12)18)15-5-13-14-6-15/h2-3,5-9H,4H2,1H3/t7-,8+,9-,12-/m0/s1
InChIKeyLAMGAFNICYTMLQ-NHRVJRKFSA-N
MW244.25 g/mol
LogP0.11
Rot. Bonds1

About (1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 1308998) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is (1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID1308998
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@]12C(=O)N(n3cnnc3)C(=O)[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H12N4O2/c1-12-8-3-2-7(4-8)9(12)10(17)16(11(12)18)15-5-13-14-6-15/h2-3,5-9H,4H2,1H3/t7-,8+,9-,12-/m0/s1
InChIKeyLAMGAFNICYTMLQ-NHRVJRKFSA-N
XLogP0.11
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 98063674
2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 6360147
2-[(1R,2S,6R,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 23198030
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23351858
(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7099604
(1S,2R,6S,7S)-4-(2-methoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22107724
17-[3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4303079
(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880519
4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 78182252
(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98049187

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 1308998) is (1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C[C@@]12C(=O)N(n3cnnc3)C(=O)[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LAMGAFNICYTMLQ-NHRVJRKFSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-12-8-3-2-7(4-8)9(12)10(17)16(11(12)18)15-5-13-14-6-15/h2-3,5-9H,4H2,1H3/t7-,8+,9-,12-/m0/s1.
What are the key properties of (1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 244.25 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 1308998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).