(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide

C8H15N5O2 — CID 126428098

IUPAC(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide
SMILESCCO[C@@H](C)C(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C8H15N5O2/c1-3-15-5(2)7(14)10-4-6-11-8(9)13-12-6/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13)/t5-/m0/s1
InChIKeyDLVMLVPXHUCJJF-YFKPBYRVSA-N
MW213.24 g/mol
LogP-0.57
Rot. Bonds5

About (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide

(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide (PubChem CID 126428098) has the molecular formula C8H15N5O2 and a molecular weight of 213.24 g/mol. Its IUPAC name is (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide
PubChem CID126428098
Molecular FormulaC8H15N5O2
Molecular Weight213.24 g/mol
Exact Mass213.12
IUPAC Name(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide
SMILESCCO[C@@H](C)C(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C8H15N5O2/c1-3-15-5(2)7(14)10-4-6-11-8(9)13-12-6/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13)/t5-/m0/s1
InChIKeyDLVMLVPXHUCJJF-YFKPBYRVSA-N
XLogP-0.57
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide?
The IUPAC name of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide (CID 126428098) is (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide.
What is the SMILES notation for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide?
The canonical SMILES for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide is CCO[C@@H](C)C(=O)NCc1nc(N)n[nH]1.
What is the InChIKey of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide?
The InChIKey is DLVMLVPXHUCJJF-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15N5O2/c1-3-15-5(2)7(14)10-4-6-11-8(9)13-12-6/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13)/t5-/m0/s1.
What are the key properties of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide?
(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide has a molecular weight of 213.24 g/mol, XLogP of -0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethoxypropanamide is sourced from PubChem (CID 126428098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).