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

C13H16N6O2 — CID 77000863

IUPAC2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCn1cnnc1CNC(=O)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H16N6O2/c1-19-8-16-17-11(19)7-15-12(20)6-9-2-4-10(5-3-9)13(14)18-21/h2-5,8,21H,6-7H2,1H3,(H2,14,18)(H,15,20)
InChIKeyXEXOFCFAGKHMSJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.23
Rot. Bonds5

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

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 77000863) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID77000863
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCn1cnnc1CNC(=O)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H16N6O2/c1-19-8-16-17-11(19)7-15-12(20)6-9-2-4-10(5-3-9)13(14)18-21/h2-5,8,21H,6-7H2,1H3,(H2,14,18)(H,15,20)
InChIKeyXEXOFCFAGKHMSJ-UHFFFAOYSA-N
XLogP-0.23
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.23
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-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 77028438
2-(2-aminophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 61140363
4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide
CID 61003098
N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77029668
N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide
CID 77028228
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 47158502
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 77001198
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]acetamide
CID 106375720
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 55037656

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide (CID 77000863) is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide is Cn1cnnc1CNC(=O)Cc1ccc(C(N)=NO)cc1.
What is the InChIKey of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is XEXOFCFAGKHMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-19-8-16-17-11(19)7-15-12(20)6-9-2-4-10(5-3-9)13(14)18-21/h2-5,8,21H,6-7H2,1H3,(H2,14,18)(H,15,20).
What are the key properties of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide?
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 288.31 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 77000863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).