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

C8H14N6O2 — CID 77045913

IUPAC3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCc1nc(CN(C)C(=O)CC(N)=NO)n[nH]1
InChIInChI=1S/C8H14N6O2/c1-5-10-7(12-11-5)4-14(2)8(15)3-6(9)13-16/h16H,3-4H2,1-2H3,(H2,9,13)(H,10,11,12)
InChIKeyQYFQDWPEOBMLGE-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.79
Rot. Bonds4

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

3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 77045913) has the molecular formula C8H14N6O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID77045913
Molecular FormulaC8H14N6O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCc1nc(CN(C)C(=O)CC(N)=NO)n[nH]1
InChIInChI=1S/C8H14N6O2/c1-5-10-7(12-11-5)4-14(2)8(15)3-6(9)13-16/h16H,3-4H2,1-2H3,(H2,9,13)(H,10,11,12)
InChIKeyQYFQDWPEOBMLGE-UHFFFAOYSA-N
XLogP-0.79
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of 3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide (CID 77045913) is 3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide is Cc1nc(CN(C)C(=O)CC(N)=NO)n[nH]1.
What is the InChIKey of 3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is QYFQDWPEOBMLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O2/c1-5-10-7(12-11-5)4-14(2)8(15)3-6(9)13-16/h16H,3-4H2,1-2H3,(H2,9,13)(H,10,11,12).
What are the key properties of 3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide?
3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 226.24 g/mol, XLogP of -0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 77045913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).