N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide

C17H14ClFN6O — CID 118735826

IUPACN-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide
SMILESCc1cnc(Cl)c(Cn2cc(/C=N/NC(=O)c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C17H14ClFN6O/c1-11-6-13(16(18)20-7-11)9-25-10-15(22-24-25)8-21-23-17(26)12-2-4-14(19)5-3-12/h2-8,10H,9H2,1H3,(H,23,26)/b21-8+
InChIKeyLKGGWYIDPAUHSW-ODCIPOBUSA-N
MW372.79 g/mol
LogP2.59
Rot. Bonds5

About N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide

N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide (PubChem CID 118735826) has the molecular formula C17H14ClFN6O and a molecular weight of 372.79 g/mol. Its IUPAC name is N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide
PubChem CID118735826
Molecular FormulaC17H14ClFN6O
Molecular Weight372.79 g/mol
Exact Mass372.09
IUPAC NameN-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide
SMILESCc1cnc(Cl)c(Cn2cc(/C=N/NC(=O)c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C17H14ClFN6O/c1-11-6-13(16(18)20-7-11)9-25-10-15(22-24-25)8-21-23-17(26)12-2-4-14(19)5-3-12/h2-8,10H,9H2,1H3,(H,23,26)/b21-8+
InChIKeyLKGGWYIDPAUHSW-ODCIPOBUSA-N
XLogP2.59
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide (CID 118735826) is N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide is Cc1cnc(Cl)c(Cn2cc(/C=N/NC(=O)c3ccc(F)cc3)nn2)c1.
What is the InChIKey of N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide?
The InChIKey is LKGGWYIDPAUHSW-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H14ClFN6O/c1-11-6-13(16(18)20-7-11)9-25-10-15(22-24-25)8-21-23-17(26)12-2-4-14(19)5-3-12/h2-8,10H,9H2,1H3,(H,23,26)/b21-8+.
What are the key properties of N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide?
N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide has a molecular weight of 372.79 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 118735826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).