(2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one

C26H24N6O3 — CID 138858401

IUPAC(2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one
SMILESCOc1ccc(-n2cc(/C=C3\CCC/C(=C\c4cn(-c5ccc(OC)cc5)nn4)C3=O)nn2)cc1
InChIInChI=1S/C26H24N6O3/c1-34-24-10-6-22(7-11-24)31-16-20(27-29-31)14-18-4-3-5-19(26(18)33)15-21-17-32(30-28-21)23-8-12-25(35-2)13-9-23/h6-17H,3-5H2,1-2H3/b18-14+,19-15+
InChIKeySFXLLMKSRLJRJO-JSAVKQRWSA-N
MW468.52 g/mol
LogP4.09
Rot. Bonds6

About (2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one (PubChem CID 138858401) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one
PubChem CID138858401
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name(2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one
SMILESCOc1ccc(-n2cc(/C=C3\CCC/C(=C\c4cn(-c5ccc(OC)cc5)nn4)C3=O)nn2)cc1
InChIInChI=1S/C26H24N6O3/c1-34-24-10-6-22(7-11-24)31-16-20(27-29-31)14-18-4-3-5-19(26(18)33)15-21-17-32(30-28-21)23-8-12-25(35-2)13-9-23/h6-17H,3-5H2,1-2H3/b18-14+,19-15+
InChIKeySFXLLMKSRLJRJO-JSAVKQRWSA-N
XLogP4.09
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one
CID 138858366
2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 25171598
ethane;1-(4-methoxyphenyl)-4-methyltriazole
CID 143999618
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one
CID 2313566
[1-(4-methoxyphenyl)triazol-4-yl]methyl acetate
CID 11413946
4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610
N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide
CID 90675511
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66204621
1-[1-(4-methoxyphenyl)triazol-4-yl]-N-methylethanamine
CID 117167721
2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
CID 5239741
2-methoxy-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66204828

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one (CID 138858401) is (2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one is COc1ccc(-n2cc(/C=C3\CCC/C(=C\c4cn(-c5ccc(OC)cc5)nn4)C3=O)nn2)cc1.
What is the InChIKey of (2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one?
The InChIKey is SFXLLMKSRLJRJO-JSAVKQRWSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-34-24-10-6-22(7-11-24)31-16-20(27-29-31)14-18-4-3-5-19(26(18)33)15-21-17-32(30-28-21)23-8-12-25(35-2)13-9-23/h6-17H,3-5H2,1-2H3/b18-14+,19-15+.
What are the key properties of (2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one has a molecular weight of 468.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 138858401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).