N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide

C15H16ClFN4O — CID 167942650

IUPACN-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1nn(CC)nc1C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H16ClFN4O/c1-4-15(22)20(11-6-7-12(16)13(17)8-11)9-14-10(3)18-21(5-2)19-14/h4,6-8H,1,5,9H2,2-3H3
InChIKeyGISFIWXZWRQASM-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.12
Rot. Bonds5

About N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide

N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide (PubChem CID 167942650) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide
PubChem CID167942650
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC NameN-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1nn(CC)nc1C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H16ClFN4O/c1-4-15(22)20(11-6-7-12(16)13(17)8-11)9-14-10(3)18-21(5-2)19-14/h4,6-8H,1,5,9H2,2-3H3
InChIKeyGISFIWXZWRQASM-UHFFFAOYSA-N
XLogP3.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide (CID 167942650) is N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide is C=CC(=O)N(Cc1nn(CC)nc1C)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide?
The InChIKey is GISFIWXZWRQASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c1-4-15(22)20(11-6-7-12(16)13(17)8-11)9-14-10(3)18-21(5-2)19-14/h4,6-8H,1,5,9H2,2-3H3.
What are the key properties of N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide?
N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide has a molecular weight of 322.77 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 167942650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).