2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

C9H16N6O2 — CID 77046191

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCC(C)C(C(=O)NCc1ncn[nH]1)C(N)=NO
InChIInChI=1S/C9H16N6O2/c1-5(2)7(8(10)15-17)9(16)11-3-6-12-4-13-14-6/h4-5,7,17H,3H2,1-2H3,(H2,10,15)(H,11,16)(H,12,13,14)
InChIKeyMPXRWJIMUAFCDH-UHFFFAOYSA-N
MW240.27 g/mol
LogP-0.56
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (PubChem CID 77046191) has the molecular formula C9H16N6O2 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
PubChem CID77046191
Molecular FormulaC9H16N6O2
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCC(C)C(C(=O)NCc1ncn[nH]1)C(N)=NO
InChIInChI=1S/C9H16N6O2/c1-5(2)7(8(10)15-17)9(16)11-3-6-12-4-13-14-6/h4-5,7,17H,3H2,1-2H3,(H2,10,15)(H,11,16)(H,12,13,14)
InChIKeyMPXRWJIMUAFCDH-UHFFFAOYSA-N
XLogP-0.56
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
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

2-amino-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982177
(2R)-2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentanamide
CID 104903173
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 55259705
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 55141686
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 55037656
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104764610
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 114181747
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 115991428
N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 83112952
3,4,4-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentanamide
CID 63822003
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 76988786
2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 63678962

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (CID 77046191) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is CC(C)C(C(=O)NCc1ncn[nH]1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The InChIKey is MPXRWJIMUAFCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2/c1-5(2)7(8(10)15-17)9(16)11-3-6-12-4-13-14-6/h4-5,7,17H,3H2,1-2H3,(H2,10,15)(H,11,16)(H,12,13,14).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide has a molecular weight of 240.27 g/mol, XLogP of -0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is sourced from PubChem (CID 77046191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).