N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide

C24H28FN5O3 — CID 134470035

IUPACN-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide
SMILESC=CCC(C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1N
InChIInChI=1S/C24H28FN5O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)17(25)12-16(20)23(31)27-22-14(3)10-8-11-18(22)26/h6,8,10-13,15H,1,7,9,26H2,2-5H3,(H,27,31)
InChIKeyYQCJHBSYWFIQQP-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.76
Rot. Bonds8

About N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide

N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide (PubChem CID 134470035) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide.

Molecular Properties

Compound NameN-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide
PubChem CID134470035
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC NameN-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide
SMILESC=CCC(C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1N
InChIInChI=1S/C24H28FN5O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)17(25)12-16(20)23(31)27-22-14(3)10-8-11-18(22)26/h6,8,10-13,15H,1,7,9,26H2,2-5H3,(H,27,31)
InChIKeyYQCJHBSYWFIQQP-UHFFFAOYSA-N
XLogP3.76
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide?
The IUPAC name of N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide (CID 134470035) is N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide.
What is the SMILES notation for N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide?
The canonical SMILES for N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide is C=CCC(C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1N.
What is the InChIKey of N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide?
The InChIKey is YQCJHBSYWFIQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)17(25)12-16(20)23(31)27-22-14(3)10-8-11-18(22)26/h6,8,10-13,15H,1,7,9,26H2,2-5H3,(H,27,31).
What are the key properties of N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide?
N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide has a molecular weight of 453.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide is sourced from PubChem (CID 134470035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).