5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide

C18H22FN5O — CID 75118494

IUPAC5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide
SMILESCc1ccc(NC2NNNC2C(=O)NCc2ccc(F)cc2)cc1C
InChIInChI=1S/C18H22FN5O/c1-11-3-8-15(9-12(11)2)21-17-16(22-24-23-17)18(25)20-10-13-4-6-14(19)7-5-13/h3-9,16-17,21-24H,10H2,1-2H3,(H,20,25)
InChIKeyXDEXLAVGMZEGCM-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.48
Rot. Bonds5

About 5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide

5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide (PubChem CID 75118494) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide
PubChem CID75118494
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide
SMILESCc1ccc(NC2NNNC2C(=O)NCc2ccc(F)cc2)cc1C
InChIInChI=1S/C18H22FN5O/c1-11-3-8-15(9-12(11)2)21-17-16(22-24-23-17)18(25)20-10-13-4-6-14(19)7-5-13/h3-9,16-17,21-24H,10H2,1-2H3,(H,20,25)
InChIKeyXDEXLAVGMZEGCM-UHFFFAOYSA-N
XLogP1.48
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide?
The IUPAC name of 5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide (CID 75118494) is 5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide?
The canonical SMILES for 5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide is Cc1ccc(NC2NNNC2C(=O)NCc2ccc(F)cc2)cc1C.
What is the InChIKey of 5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide?
The InChIKey is XDEXLAVGMZEGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-11-3-8-15(9-12(11)2)21-17-16(22-24-23-17)18(25)20-10-13-4-6-14(19)7-5-13/h3-9,16-17,21-24H,10H2,1-2H3,(H,20,25).
What are the key properties of 5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide?
5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylanilino)-N-[(4-fluorophenyl)methyl]triazolidine-4-carboxamide is sourced from PubChem (CID 75118494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).