N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide

C11H12N6O2 — CID 78981160

IUPACN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C11H12N6O2/c12-10(16-19)8-3-1-7(2-4-8)5-13-11(18)9-6-14-17-15-9/h1-4,6,19H,5H2,(H2,12,16)(H,13,18)(H,14,15,17)
InChIKeySUOZDGINVCTBMC-UHFFFAOYSA-N
MW260.26 g/mol
LogP-0.17
Rot. Bonds4

About N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide (PubChem CID 78981160) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide
PubChem CID78981160
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C11H12N6O2/c12-10(16-19)8-3-1-7(2-4-8)5-13-11(18)9-6-14-17-15-9/h1-4,6,19H,5H2,(H2,12,16)(H,13,18)(H,14,15,17)
InChIKeySUOZDGINVCTBMC-UHFFFAOYSA-N
XLogP-0.17
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-0.17
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

N-benzyl-2H-triazole-4-carboxamide
CID 47334751
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 76939190
N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide
CID 104671989
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
CID 76939160
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 76932662
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
CID 76932844
N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide
CID 47262469
N-[2-(carbamoylamino)ethyl]-2H-triazole-4-carboxamide
CID 78995318
N'-hydroxy-4-[(1H-pyrazol-4-ylsulfonylamino)methyl]benzenecarboximidamide
CID 76939128
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylfuran-3-carboxamide
CID 76932639
N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide
CID 47338495
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylfuran-2-carboxamide
CID 76932847

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide (CID 78981160) is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide is NC(=NO)c1ccc(CNC(=O)c2cn[nH]n2)cc1.
What is the InChIKey of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide?
The InChIKey is SUOZDGINVCTBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2/c12-10(16-19)8-3-1-7(2-4-8)5-13-11(18)9-6-14-17-15-9/h1-4,6,19H,5H2,(H2,12,16)(H,13,18)(H,14,15,17).
What are the key properties of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide?
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide has a molecular weight of 260.26 g/mol, XLogP of -0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 78981160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).