2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide

C12H15N5O — CID 61346129

IUPAC2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(C)n(Cc2ccccc2C(N)=NO)n1
InChIInChI=1S/C12H15N5O/c1-8-14-9(2)17(15-8)7-10-5-3-4-6-11(10)12(13)16-18/h3-6,18H,7H2,1-2H3,(H2,13,16)
InChIKeyVQBHHTYFHQSAKH-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.04
Rot. Bonds3

About 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide

2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 61346129) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID61346129
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(C)n(Cc2ccccc2C(N)=NO)n1
InChIInChI=1S/C12H15N5O/c1-8-14-9(2)17(15-8)7-10-5-3-4-6-11(10)12(13)16-18/h3-6,18H,7H2,1-2H3,(H2,13,16)
InChIKeyVQBHHTYFHQSAKH-UHFFFAOYSA-N
XLogP1.04
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
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'-hydroxy-2-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 77037621
2-[(3,5-diethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 82695186
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 55029434
N'-hydroxy-2-(2-hydroxyethyl)benzenecarboximidamide
CID 142791611
2-(aminomethyl)-N'-hydroxybenzenecarboximidamide
CID 22358532
2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106372819
[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]methanamine
CID 62895707
2-[(3-ethylpentan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77055815
N'-hydroxy-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 76913338
N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 76933124
N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide
CID 77039474
N'-hydroxy-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106400077

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide (CID 61346129) is 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide is Cc1nc(C)n(Cc2ccccc2C(N)=NO)n1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is VQBHHTYFHQSAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-8-14-9(2)17(15-8)7-10-5-3-4-6-11(10)12(13)16-18/h3-6,18H,7H2,1-2H3,(H2,13,16).
What are the key properties of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 245.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 61346129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).