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

C11H13N5O — CID 61345317

IUPAC4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(C)n(-c2ccc(C(N)=NO)cc2)n1
InChIInChI=1S/C11H13N5O/c1-7-13-8(2)16(14-7)10-5-3-9(4-6-10)11(12)15-17/h3-6,17H,1-2H3,(H2,12,15)
InChIKeyNKFJAVSWIBLLSL-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.98
Rot. Bonds2

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

4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 61345317) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID61345317
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(C)n(-c2ccc(C(N)=NO)cc2)n1
InChIInChI=1S/C11H13N5O/c1-7-13-8(2)16(14-7)10-5-3-9(4-6-10)11(12)15-17/h3-6,17H,1-2H3,(H2,12,15)
InChIKeyNKFJAVSWIBLLSL-UHFFFAOYSA-N
XLogP0.98
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.98
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

1H-1,2,4-Triazole, 5-methyl-1-(4-nitrophenyl)-3-phenyl-
CID 821736
1-(4-methylphenyl)-5-phenyl-1H-tetrazole
CID 3638362
1-(4-Methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 6473223
1H-1,2,4-Triazole, 1,3,5-triphenyl-
CID 563249
3-methyl-1-phenyl-1H-1,2,4-triazol-5-amine
CID 11629673
3-methyl-1-phenyl-1H-1,2,4-triazol-5-amine
CID 11629673
5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide
CID 10734559
5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide
CID 10734559
4-(2-Fluorophenyl)-3-methyl-5-phenyl-4H-1,2,4-triazole
CID 50993662
1,5-Diphenyl-3-trifluoromethyl-1h-1,2,4-triazole
CID 14027596
1,5-Diphenyl-3-trifluoromethyl-1h-1,2,4-triazole
CID 14027596
4-(1-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 75466424

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide (CID 61345317) is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide is Cc1nc(C)n(-c2ccc(C(N)=NO)cc2)n1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is NKFJAVSWIBLLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-7-13-8(2)16(14-7)10-5-3-9(4-6-10)11(12)15-17/h3-6,17H,1-2H3,(H2,12,15).
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide?
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 231.26 g/mol, XLogP of 0.98, 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'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 61345317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).