N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide

C10H18N6O2 — CID 114170957

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NCc1nncn1CC)C(N)=NO
InChIInChI=1S/C10H18N6O2/c1-3-7(9(11)15-18)10(17)12-5-8-14-13-6-16(8)4-2/h6-7,18H,3-5H2,1-2H3,(H2,11,15)(H,12,17)
InChIKeyDIKRWLBFICHYMG-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.31
Rot. Bonds6

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 114170957) has the molecular formula C10H18N6O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID114170957
Molecular FormulaC10H18N6O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NCc1nncn1CC)C(N)=NO
InChIInChI=1S/C10H18N6O2/c1-3-7(9(11)15-18)10(17)12-5-8-14-13-6-16(8)4-2/h6-7,18H,3-5H2,1-2H3,(H2,11,15)(H,12,17)
InChIKeyDIKRWLBFICHYMG-UHFFFAOYSA-N
XLogP-0.31
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.31
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'}

Analyze N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpentanamide
CID 103813831
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbutanamide
CID 106302459
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 106303954
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 103955907
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669775
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
CID 106302587
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119855013
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylpropanamide
CID 103813792
2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide
CID 76950601
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 119855008
2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 76939038

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide (CID 114170957) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)NCc1nncn1CC)C(N)=NO.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is DIKRWLBFICHYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O2/c1-3-7(9(11)15-18)10(17)12-5-8-14-13-6-16(8)4-2/h6-7,18H,3-5H2,1-2H3,(H2,11,15)(H,12,17).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 254.29 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 114170957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).