4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide

C12H15N5O — CID 114992916

IUPAC4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1nc(C)n(-c2ccc(/C(N)=N/O)cc2C)n1
InChIInChI=1S/C12H15N5O/c1-7-6-10(12(13)16-18)4-5-11(7)17-9(3)14-8(2)15-17/h4-6,18H,1-3H3,(H2,13,16)
InChIKeyVVTWURLTULTFPY-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.29
Rot. Bonds2

About 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide

4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide (PubChem CID 114992916) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide
PubChem CID114992916
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1nc(C)n(-c2ccc(/C(N)=N/O)cc2C)n1
InChIInChI=1S/C12H15N5O/c1-7-6-10(12(13)16-18)4-5-11(7)17-9(3)14-8(2)15-17/h4-6,18H,1-3H3,(H2,13,16)
InChIKeyVVTWURLTULTFPY-UHFFFAOYSA-N
XLogP1.29
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
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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Related Compounds

4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 61345317
N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide
CID 76944627
3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76984366
N'-hydroxy-3-methyl-4-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 54882615
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 61346129
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
N'-hydroxy-1,3-dimethylindazole-5-carboximidamide
CID 134478014
3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 63736361
4-ethoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 60929088
N'-hydroxy-3-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide
CID 90790143
1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol
CID 82970667
4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
CID 54933782

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide (CID 114992916) is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide is Cc1nc(C)n(-c2ccc(/C(N)=N/O)cc2C)n1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide?
The InChIKey is VVTWURLTULTFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-7-6-10(12(13)16-18)4-5-11(7)17-9(3)14-8(2)15-17/h4-6,18H,1-3H3,(H2,13,16).
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide?
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide has a molecular weight of 245.29 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114992916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).