(2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one

C25H22N6O — CID 138858366

IUPAC(2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one
SMILESCc1ccc(-n2cc(/C=C3\CC/C(=C\c4cn(-c5ccc(C)cc5)nn4)C3=O)nn2)cc1
InChIInChI=1S/C25H22N6O/c1-17-3-9-23(10-4-17)30-15-21(26-28-30)13-19-7-8-20(25(19)32)14-22-16-31(29-27-22)24-11-5-18(2)6-12-24/h3-6,9-16H,7-8H2,1-2H3/b19-13+,20-14+
InChIKeyYLWSOMZGXRXYTI-IWGRKNQJSA-N
MW422.49 g/mol
LogP4.29
Rot. Bonds4

About (2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one (PubChem CID 138858366) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one
PubChem CID138858366
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name(2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one
SMILESCc1ccc(-n2cc(/C=C3\CC/C(=C\c4cn(-c5ccc(C)cc5)nn4)C3=O)nn2)cc1
InChIInChI=1S/C25H22N6O/c1-17-3-9-23(10-4-17)30-15-21(26-28-30)13-19-7-8-20(25(19)32)14-22-16-31(29-27-22)24-11-5-18(2)6-12-24/h3-6,9-16H,7-8H2,1-2H3/b19-13+,20-14+
InChIKeyYLWSOMZGXRXYTI-IWGRKNQJSA-N
XLogP4.29
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,6E)-2,6-bis[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]cyclohexan-1-one
CID 138858401
(E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal
CID 12629556
1-(4-methylphenyl)triazole-4-sulfonic acid
CID 141389372
(1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 11312953
1-(4-methylphenyl)triazole-4-carbonyl chloride
CID 71320958
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
(2Z,5E)-2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one
CID 6211085
4-hexyl-1-(4-methylphenyl)triazole
CID 102278184
2-(4-methylphenyl)-5,6-dihydro-4H-indazol-7-one
CID 83892558
1-(4-chlorophenyl)-4-(4-methylphenyl)triazole
CID 134686857
4-[1-(4-methylphenyl)triazol-4-yl]phenol
CID 160861488
1-(4-hydroxyphenyl)triazole-4-carbaldehyde
CID 84661862

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one (CID 138858366) is (2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one is Cc1ccc(-n2cc(/C=C3\CC/C(=C\c4cn(-c5ccc(C)cc5)nn4)C3=O)nn2)cc1.
What is the InChIKey of (2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one?
The InChIKey is YLWSOMZGXRXYTI-IWGRKNQJSA-N. The full InChI is InChI=1S/C25H22N6O/c1-17-3-9-23(10-4-17)30-15-21(26-28-30)13-19-7-8-20(25(19)32)14-22-16-31(29-27-22)24-11-5-18(2)6-12-24/h3-6,9-16H,7-8H2,1-2H3/b19-13+,20-14+.
What are the key properties of (2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one has a molecular weight of 422.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 138858366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).