N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide

C12H16N6O — CID 77028438

IUPACN'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide
SMILESCn1cnnc1CNCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H16N6O/c1-18-8-15-16-11(18)7-14-6-9-2-4-10(5-3-9)12(13)17-19/h2-5,8,14,19H,6-7H2,1H3,(H2,13,17)
InChIKeyCXPDPGFOTJXENN-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.20
Rot. Bonds5

About N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide

N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 77028438) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID77028438
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC NameN'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide
SMILESCn1cnnc1CNCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H16N6O/c1-18-8-15-16-11(18)7-14-6-9-2-4-10(5-3-9)12(13)17-19/h2-5,8,14,19H,6-7H2,1H3,(H2,13,17)
InChIKeyCXPDPGFOTJXENN-UHFFFAOYSA-N
XLogP0.20
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.20
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

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 77000863
N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide
CID 77028228
N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77029668
1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 115523846
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 54893446
3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 55138482
1-(1-ethylpyrrol-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66415171
1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66472217
N'-hydroxy-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 103007308
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
N'-hydroxy-4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 77028248
N'-hydroxy-4-[[(1-methylpiperidin-3-yl)methylamino]methyl]benzenecarboximidamide
CID 77032157

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide (CID 77028438) is N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide is Cn1cnnc1CNCc1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is CXPDPGFOTJXENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-18-8-15-16-11(18)7-14-6-9-2-4-10(5-3-9)12(13)17-19/h2-5,8,14,19H,6-7H2,1H3,(H2,13,17).
What are the key properties of N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide?
N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 260.30 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77028438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).