1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine

C23H26ClN5 — CID 123919541

IUPAC1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine
SMILESC=C(/N=C(\C)c1ccc(C(C)(C)C)cc1)c1nc(C)n(Cc2ccnc(Cl)c2)n1
InChIInChI=1S/C23H26ClN5/c1-15(19-7-9-20(10-8-19)23(4,5)6)26-16(2)22-27-17(3)29(28-22)14-18-11-12-25-21(24)13-18/h7-13H,2,14H2,1,3-6H3/b26-15+
InChIKeyQAZVADVWHSKCOG-CVKSISIWSA-N
MW407.95 g/mol
LogP5.46
Rot. Bonds5

About 1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine

1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine (PubChem CID 123919541) has the molecular formula C23H26ClN5 and a molecular weight of 407.95 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine
PubChem CID123919541
Molecular FormulaC23H26ClN5
Molecular Weight407.95 g/mol
Exact Mass407.19
IUPAC Name1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine
SMILESC=C(/N=C(\C)c1ccc(C(C)(C)C)cc1)c1nc(C)n(Cc2ccnc(Cl)c2)n1
InChIInChI=1S/C23H26ClN5/c1-15(19-7-9-20(10-8-19)23(4,5)6)26-16(2)22-27-17(3)29(28-22)14-18-11-12-25-21(24)13-18/h7-13H,2,14H2,1,3-6H3/b26-15+
InChIKeyQAZVADVWHSKCOG-CVKSISIWSA-N
XLogP5.46
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine (CID 123919541) is 1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine is C=C(/N=C(\C)c1ccc(C(C)(C)C)cc1)c1nc(C)n(Cc2ccnc(Cl)c2)n1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine?
The InChIKey is QAZVADVWHSKCOG-CVKSISIWSA-N. The full InChI is InChI=1S/C23H26ClN5/c1-15(19-7-9-20(10-8-19)23(4,5)6)26-16(2)22-27-17(3)29(28-22)14-18-11-12-25-21(24)13-18/h7-13H,2,14H2,1,3-6H3/b26-15+.
What are the key properties of 1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine?
1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine has a molecular weight of 407.95 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[1-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]ethenyl]ethanimine is sourced from PubChem (CID 123919541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).