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

C8H15N5O — CID 61346326

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide
SMILESCc1nc(C)n(C(C)CC(N)=NO)n1
InChIInChI=1S/C8H15N5O/c1-5(4-8(9)12-14)13-7(3)10-6(2)11-13/h5,14H,4H2,1-3H3,(H2,9,12)
InChIKeyMHNPSVXYASSPLQ-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.59
Rot. Bonds3

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

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide (PubChem CID 61346326) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide
PubChem CID61346326
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide
SMILESCc1nc(C)n(C(C)CC(N)=NO)n1
InChIInChI=1S/C8H15N5O/c1-5(4-8(9)12-14)13-7(3)10-6(2)11-13/h5,14H,4H2,1-3H3,(H2,9,12)
InChIKeyMHNPSVXYASSPLQ-UHFFFAOYSA-N
XLogP0.59
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.59
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide (CID 61346326) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide is Cc1nc(C)n(C(C)CC(N)=NO)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide?
The InChIKey is MHNPSVXYASSPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c1-5(4-8(9)12-14)13-7(3)10-6(2)11-13/h5,14H,4H2,1-3H3,(H2,9,12).
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide has a molecular weight of 197.24 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N'-hydroxybutanimidamide is sourced from PubChem (CID 61346326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).