2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide

C15H21N5O2 — CID 3794163

IUPAC2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide
SMILESCc1nn(CC(N)=NO)c(=O)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H21N5O2/c1-10-17-19(9-13(16)18-22)14(21)20(10)12-7-5-11(6-8-12)15(2,3)4/h5-8,22H,9H2,1-4H3,(H2,16,18)
InChIKeyTXYGVHIKZNVQOV-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.39
Rot. Bonds3

About 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide

2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide (PubChem CID 3794163) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide
PubChem CID3794163
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide
SMILESCc1nn(CC(N)=NO)c(=O)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H21N5O2/c1-10-17-19(9-13(16)18-22)14(21)20(10)12-7-5-11(6-8-12)15(2,3)4/h5-8,22H,9H2,1-4H3,(H2,16,18)
InChIKeyTXYGVHIKZNVQOV-UHFFFAOYSA-N
XLogP1.39
TPSA98.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
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

2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473436
2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
2-(cyclopropylmethyl)-4-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473425
N-[4-(tert-butyl)phenyl]-N'-[2-(2-methyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]urea
CID 2813975
2-[4-(4-isopropylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3617289
4-[4-(tert-butyl)phenyl]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1487781
1-(4-Methylphenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 47075720
4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one
CID 50964440
N-(4-Methylphenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-2-YL}acetamide
CID 75526903
4-(4-Tert-butylphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 172446812
N-(4-Ethylphenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-2-YL}acetamide
CID 36282892
7-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134795240

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide (CID 3794163) is 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide is Cc1nn(CC(N)=NO)c(=O)n1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is TXYGVHIKZNVQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-10-17-19(9-13(16)18-22)14(21)20(10)12-7-5-11(6-8-12)15(2,3)4/h5-8,22H,9H2,1-4H3,(H2,16,18).
What are the key properties of 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide?
2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 303.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 3794163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).