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

C10H18N6O2 — CID 55037656

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCC(C)C(C(=O)NCc1nncn1C)/C(N)=N/O
InChIInChI=1S/C10H18N6O2/c1-6(2)8(9(11)15-18)10(17)12-4-7-14-13-5-16(7)3/h5-6,8,18H,4H2,1-3H3,(H2,11,15)(H,12,17)
InChIKeyGAFKTYPHZHFUJL-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.55
Rot. Bonds5

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

2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide (PubChem CID 55037656) has the molecular formula C10H18N6O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
PubChem CID55037656
Molecular FormulaC10H18N6O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCC(C)C(C(=O)NCc1nncn1C)/C(N)=N/O
InChIInChI=1S/C10H18N6O2/c1-6(2)8(9(11)15-18)10(17)12-4-7-14-13-5-16(7)3/h5-6,8,18H,4H2,1-3H3,(H2,11,15)(H,12,17)
InChIKeyGAFKTYPHZHFUJL-UHFFFAOYSA-N
XLogP-0.55
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.55
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

N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide
CID 77028651
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 115991428
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 77046191
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 76936040
2-(azetidin-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 116676800
2-(2-aminophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 61140363
N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 83112952
3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
CID 62116986
2-amino-2-(4-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 106151661
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 77000863
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide (CID 55037656) is 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide is CC(C)C(C(=O)NCc1nncn1C)/C(N)=N/O.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The InChIKey is GAFKTYPHZHFUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O2/c1-6(2)8(9(11)15-18)10(17)12-4-7-14-13-5-16(7)3/h5-6,8,18H,4H2,1-3H3,(H2,11,15)(H,12,17).
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide has a molecular weight of 254.29 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide is sourced from PubChem (CID 55037656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).