[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate

C18H19ClN6O — CID 144580733

IUPAC[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate
SMILESC=C/C=C(C=C)/C(=N/N=C)OCc1nc(C)n(Cc2ccnc(Cl)c2)n1
InChIInChI=1S/C18H19ClN6O/c1-5-7-15(6-2)18(23-20-4)26-12-17-22-13(3)25(24-17)11-14-8-9-21-16(19)10-14/h5-10H,1-2,4,11-12H2,3H3/b15-7+,23-18-
InChIKeyITXYIPVCERDTNI-XTDWPPPESA-N
MW370.84 g/mol
LogP3.51
Rot. Bonds8

About [1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate

[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate (PubChem CID 144580733) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is [1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate.

Molecular Properties

Compound Name[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate
PubChem CID144580733
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate
SMILESC=C/C=C(C=C)/C(=N/N=C)OCc1nc(C)n(Cc2ccnc(Cl)c2)n1
InChIInChI=1S/C18H19ClN6O/c1-5-7-15(6-2)18(23-20-4)26-12-17-22-13(3)25(24-17)11-14-8-9-21-16(19)10-14/h5-10H,1-2,4,11-12H2,3H3/b15-7+,23-18-
InChIKeyITXYIPVCERDTNI-XTDWPPPESA-N
XLogP3.51
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate?
The IUPAC name of [1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate (CID 144580733) is [1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate.
What is the SMILES notation for [1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate?
The canonical SMILES for [1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate is C=C/C=C(C=C)/C(=N/N=C)OCc1nc(C)n(Cc2ccnc(Cl)c2)n1.
What is the InChIKey of [1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate?
The InChIKey is ITXYIPVCERDTNI-XTDWPPPESA-N. The full InChI is InChI=1S/C18H19ClN6O/c1-5-7-15(6-2)18(23-20-4)26-12-17-22-13(3)25(24-17)11-14-8-9-21-16(19)10-14/h5-10H,1-2,4,11-12H2,3H3/b15-7+,23-18-.
What are the key properties of [1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate?
[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate has a molecular weight of 370.84 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate is sourced from PubChem (CID 144580733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).