N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide

C9H16N6O2 — CID 112735696

IUPACN-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide
SMILESCCC(C)(NC(=O)c1cn(C)nn1)C(N)=NO
InChIInChI=1S/C9H16N6O2/c1-4-9(2,8(10)13-17)11-7(16)6-5-15(3)14-12-6/h5,17H,4H2,1-3H3,(H2,10,13)(H,11,16)
InChIKeyACVUBDNMGURQOE-UHFFFAOYSA-N
MW240.27 g/mol
LogP-0.54
Rot. Bonds4

About N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide

N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide (PubChem CID 112735696) has the molecular formula C9H16N6O2 and a molecular weight of 240.27 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide
PubChem CID112735696
Molecular FormulaC9H16N6O2
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC NameN-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide
SMILESCCC(C)(NC(=O)c1cn(C)nn1)C(N)=NO
InChIInChI=1S/C9H16N6O2/c1-4-9(2,8(10)13-17)11-7(16)6-5-15(3)14-12-6/h5,17H,4H2,1-3H3,(H2,10,13)(H,11,16)
InChIKeyACVUBDNMGURQOE-UHFFFAOYSA-N
XLogP-0.54
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-3-methylpyridine-2-carboxamide
CID 76940182
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104671954
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2-chlorofuran-3-carboxamide
CID 106689285
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)quinoline-8-carboxamide
CID 76975271
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
CID 77059738
N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-1-methylpyrazole-3-carboxamide
CID 103121348
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide
CID 82815896
3-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1,1-dimethylurea
CID 79154540
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79996495
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-3-bromo-4-methylbenzamide
CID 81476900
N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide
CID 164663050

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide (CID 112735696) is N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide is CCC(C)(NC(=O)c1cn(C)nn1)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide?
The InChIKey is ACVUBDNMGURQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2/c1-4-9(2,8(10)13-17)11-7(16)6-5-15(3)14-12-6/h5,17H,4H2,1-3H3,(H2,10,13)(H,11,16).
What are the key properties of N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide?
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide has a molecular weight of 240.27 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 112735696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).