N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide

C7H14N6O — CID 77028651

IUPACN'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide
SMILESCC(NCc1nncn1C)C(N)=NO
InChIInChI=1S/C7H14N6O/c1-5(7(8)12-14)9-3-6-11-10-4-13(6)2/h4-5,9,14H,3H2,1-2H3,(H2,8,12)
InChIKeyOPJNBMOHDKQVFV-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.96
Rot. Bonds4

About N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide

N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide (PubChem CID 77028651) has the molecular formula C7H14N6O and a molecular weight of 198.23 g/mol. Its IUPAC name is N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide
PubChem CID77028651
Molecular FormulaC7H14N6O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC NameN'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide
SMILESCC(NCc1nncn1C)C(N)=NO
InChIInChI=1S/C7H14N6O/c1-5(7(8)12-14)9-3-6-11-10-4-13(6)2/h4-5,9,14H,3H2,1-2H3,(H2,8,12)
InChIKeyOPJNBMOHDKQVFV-UHFFFAOYSA-N
XLogP-0.96
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.96
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

2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 55037656
2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylpropan-1-amine
CID 54896093
(4-methyl-1,2,4-triazol-3-yl)methylhydrazine
CID 130979305
5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol
CID 107706212
4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
CID 54896086
4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 103777371
3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
CID 62116986
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 76936040
ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate
CID 64669570
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 119129786
N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 77028438

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide?
The IUPAC name of N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide (CID 77028651) is N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide is CC(NCc1nncn1C)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide?
The InChIKey is OPJNBMOHDKQVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N6O/c1-5(7(8)12-14)9-3-6-11-10-4-13(6)2/h4-5,9,14H,3H2,1-2H3,(H2,8,12).
What are the key properties of N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide?
N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide has a molecular weight of 198.23 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide is sourced from PubChem (CID 77028651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).