[5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone

C16H23FN6O — CID 75584274

IUPAC[5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)C2NNNC2Nc2ccccc2F)CC1
InChIInChI=1S/C16H23FN6O/c1-2-7-22-8-10-23(11-9-22)16(24)14-15(20-21-19-14)18-13-6-4-3-5-12(13)17/h2-6,14-15,18-21H,1,7-11H2
InChIKeyHYNHCXYUPAEPOJ-UHFFFAOYSA-N
MW334.40 g/mol
LogP-0.13
Rot. Bonds5

About [5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone

[5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone (PubChem CID 75584274) has the molecular formula C16H23FN6O and a molecular weight of 334.40 g/mol. Its IUPAC name is [5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
PubChem CID75584274
Molecular FormulaC16H23FN6O
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name[5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)C2NNNC2Nc2ccccc2F)CC1
InChIInChI=1S/C16H23FN6O/c1-2-7-22-8-10-23(11-9-22)16(24)14-15(20-21-19-14)18-13-6-4-3-5-12(13)17/h2-6,14-15,18-21H,1,7-11H2
InChIKeyHYNHCXYUPAEPOJ-UHFFFAOYSA-N
XLogP-0.13
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butylpiperazin-1-yl)-[5-(2-fluoroanilino)triazolidin-4-yl]methanone
CID 75584275
[5-(4-chloroanilino)triazolidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 75584224
2-(2-fluorophenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468034
[5-(4-chloroanilino)triazolidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 75584225
cyclopropyl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 6467866
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 75614297
5-(2-fluoroanilino)-N-[(2-methoxyphenyl)methyl]triazolidine-4-carboxamide
CID 75584069
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 31932591
N-phenyl-4-prop-2-enylpiperazine-1-carboxamide
CID 23822231
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 86850419
N-(2,4-difluorophenyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 113103626
3-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 36881302

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The IUPAC name of [5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone (CID 75584274) is [5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone is C=CCN1CCN(C(=O)C2NNNC2Nc2ccccc2F)CC1.
What is the InChIKey of [5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The InChIKey is HYNHCXYUPAEPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN6O/c1-2-7-22-8-10-23(11-9-22)16(24)14-15(20-21-19-14)18-13-6-4-3-5-12(13)17/h2-6,14-15,18-21H,1,7-11H2.
What are the key properties of [5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
[5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone has a molecular weight of 334.40 g/mol, XLogP of -0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoroanilino)triazolidin-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone is sourced from PubChem (CID 75584274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).