2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide

C12H13FN4O — CID 140822100

IUPAC2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide
SMILESCC(C(N)=O)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C12H13FN4O/c1-8(12(14)18)11-7-17(16-15-11)6-9-2-4-10(13)5-3-9/h2-5,7-8H,6H2,1H3,(H2,14,18)
InChIKeyCWKPHDLIXMTPQD-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.05
Rot. Bonds4

About 2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide

2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide (PubChem CID 140822100) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide
PubChem CID140822100
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide
SMILESCC(C(N)=O)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C12H13FN4O/c1-8(12(14)18)11-7-17(16-15-11)6-9-2-4-10(13)5-3-9/h2-5,7-8H,6H2,1H3,(H2,14,18)
InChIKeyCWKPHDLIXMTPQD-UHFFFAOYSA-N
XLogP1.05
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide
CID 102516209
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
(1R)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanol
CID 67547455
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
CID 102031317
2-[4-(1-aminoethyl)triazol-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 114419663
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
1-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]ethanol
CID 81444577
1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide
CID 42199626
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
[4-[[4-(1-aminopropyl)triazol-1-yl]methyl]phenyl]methanol
CID 106227746

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide (CID 140822100) is 2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide is CC(C(N)=O)c1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide?
The InChIKey is CWKPHDLIXMTPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-8(12(14)18)11-7-17(16-15-11)6-9-2-4-10(13)5-3-9/h2-5,7-8H,6H2,1H3,(H2,14,18).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide?
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide has a molecular weight of 248.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide is sourced from PubChem (CID 140822100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).