3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide

C20H22FN5O2 — CID 136556120

IUPAC3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
SMILESO=C(NCc1n[nH]c(=O)[nH]1)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22FN5O2/c21-17(19(27)22-11-18-23-20(28)25-24-18)14-26(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,27)(H2,23,24,25,28)
InChIKeyABRAURFUBOWROV-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.75
Rot. Bonds9

About 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide

3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 136556120) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID136556120
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
SMILESO=C(NCc1n[nH]c(=O)[nH]1)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22FN5O2/c21-17(19(27)22-11-18-23-20(28)25-24-18)14-26(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,27)(H2,23,24,25,28)
InChIKeyABRAURFUBOWROV-UHFFFAOYSA-N
XLogP1.75
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide with MolForge

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Related Compounds

3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768278
(2S)-2-methoxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 136728323
N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-pyridin-3-ylacetamide
CID 154862718
2-(2,2-dimethylpropyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 138026413
4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
CID 119145583
(2R)-N,N-dibenzyl-2-fluoro-3-phenylpropan-1-amine
CID 122216645
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879994
2-(2-methyl-1H-indol-3-yl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
CID 137200070
N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide
CID 136664838
1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
CID 137084168
2-(dibenzylamino)-1-phenylethanethiol
CID 134972021
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide (CID 136556120) is 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide is O=C(NCc1n[nH]c(=O)[nH]1)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is ABRAURFUBOWROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c21-17(19(27)22-11-18-23-20(28)25-24-18)14-26(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,27)(H2,23,24,25,28).
What are the key properties of 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide?
3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 383.43 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 136556120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).