N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide

C17H20FN5O — CID 74610015

IUPACN-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2NNNC2Nc2cccc(F)c2)cc1C
InChIInChI=1S/C17H20FN5O/c1-10-6-7-14(8-11(10)2)20-17(24)15-16(22-23-21-15)19-13-5-3-4-12(18)9-13/h3-9,15-16,19,21-23H,1-2H3,(H,20,24)
InChIKeyYVVOWUNCXCTKGA-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.80
Rot. Bonds4

About N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide

N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide (PubChem CID 74610015) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide
PubChem CID74610015
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC NameN-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2NNNC2Nc2cccc(F)c2)cc1C
InChIInChI=1S/C17H20FN5O/c1-10-6-7-14(8-11(10)2)20-17(24)15-16(22-23-21-15)19-13-5-3-4-12(18)9-13/h3-9,15-16,19,21-23H,1-2H3,(H,20,24)
InChIKeyYVVOWUNCXCTKGA-UHFFFAOYSA-N
XLogP1.80
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide (CID 74610015) is N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide is Cc1ccc(NC(=O)C2NNNC2Nc2cccc(F)c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide?
The InChIKey is YVVOWUNCXCTKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-10-6-7-14(8-11(10)2)20-17(24)15-16(22-23-21-15)19-13-5-3-4-12(18)9-13/h3-9,15-16,19,21-23H,1-2H3,(H,20,24).
What are the key properties of N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide?
N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-(3-fluoroanilino)triazolidine-4-carboxamide is sourced from PubChem (CID 74610015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).