2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide

C13H15FN4O2 — CID 91763037

IUPAC2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
SMILESO=C(NCCCn1cncn1)C(O)c1cccc(F)c1
InChIInChI=1S/C13H15FN4O2/c14-11-4-1-3-10(7-11)12(19)13(20)16-5-2-6-18-9-15-8-17-18/h1,3-4,7-9,12,19H,2,5-6H2,(H,16,20)
InChIKeyDVIRSKXBTQHFTD-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.66
Rot. Bonds6

About 2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide

2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide (PubChem CID 91763037) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
PubChem CID91763037
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
SMILESO=C(NCCCn1cncn1)C(O)c1cccc(F)c1
InChIInChI=1S/C13H15FN4O2/c14-11-4-1-3-10(7-11)12(19)13(20)16-5-2-6-18-9-15-8-17-18/h1,3-4,7-9,12,19H,2,5-6H2,(H,16,20)
InChIKeyDVIRSKXBTQHFTD-UHFFFAOYSA-N
XLogP0.66
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
CID 95248784
(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 97136296
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94057799
3-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 62564168
N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 47161044
6-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]pyridine-2-carboxamide
CID 51079304
(2S)-N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94068188
N-[1,2-bis(3-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 49011755
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94168500
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94157536
5-(4-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
CID 24738316
1-methyl-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]pyridine-4-carboxamide
CID 47182500

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide (CID 91763037) is 2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide is O=C(NCCCn1cncn1)C(O)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?
The InChIKey is DVIRSKXBTQHFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c14-11-4-1-3-10(7-11)12(19)13(20)16-5-2-6-18-9-15-8-17-18/h1,3-4,7-9,12,19H,2,5-6H2,(H,16,20).
What are the key properties of 2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?
2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide has a molecular weight of 278.29 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide is sourced from PubChem (CID 91763037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).