(2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide

C13H16FN5O2 — CID 122441036

IUPAC(2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide
SMILESCOC[C@H](N)C(=O)Nc1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C13H16FN5O2/c1-21-8-11(15)13(20)16-12-7-19(18-17-12)6-9-3-2-4-10(14)5-9/h2-5,7,11H,6,8,15H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeyJVFPQEHSTFTJFQ-NSHDSACASA-N
MW293.30 g/mol
LogP0.38
Rot. Bonds6

About (2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide

(2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide (PubChem CID 122441036) has the molecular formula C13H16FN5O2 and a molecular weight of 293.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide
PubChem CID122441036
Molecular FormulaC13H16FN5O2
Molecular Weight293.30 g/mol
Exact Mass293.13
IUPAC Name(2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide
SMILESCOC[C@H](N)C(=O)Nc1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C13H16FN5O2/c1-21-8-11(15)13(20)16-12-7-19(18-17-12)6-9-3-2-4-10(14)5-9/h2-5,7,11H,6,8,15H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeyJVFPQEHSTFTJFQ-NSHDSACASA-N
XLogP0.38
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide?
The IUPAC name of (2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide (CID 122441036) is (2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide is COC[C@H](N)C(=O)Nc1cn(Cc2cccc(F)c2)nn1.
What is the InChIKey of (2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide?
The InChIKey is JVFPQEHSTFTJFQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FN5O2/c1-21-8-11(15)13(20)16-12-7-19(18-17-12)6-9-3-2-4-10(14)5-9/h2-5,7,11H,6,8,15H2,1H3,(H,16,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide?
(2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide has a molecular weight of 293.30 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 122441036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).