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

C14H20N6O — CID 77098710

IUPACN'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
SMILESCCCn1ncnc1CN(C)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H20N6O/c1-3-8-20-13(16-10-17-20)9-19(2)12-6-4-11(5-7-12)14(15)18-21/h4-7,10,21H,3,8-9H2,1-2H3,(H2,15,18)
InChIKeyLUOMJVCRQKAKCS-UHFFFAOYSA-N
MW288.36 g/mol
LogP1.42
Rot. Bonds6

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

N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 77098710) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
PubChem CID77098710
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC NameN'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
SMILESCCCn1ncnc1CN(C)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H20N6O/c1-3-8-20-13(16-10-17-20)9-19(2)12-6-4-11(5-7-12)14(15)18-21/h4-7,10,21H,3,8-9H2,1-2H3,(H2,15,18)
InChIKeyLUOMJVCRQKAKCS-UHFFFAOYSA-N
XLogP1.42
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 77098710) is N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is CCCn1ncnc1CN(C)c1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
The InChIKey is LUOMJVCRQKAKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-3-8-20-13(16-10-17-20)9-19(2)12-6-4-11(5-7-12)14(15)18-21/h4-7,10,21H,3,8-9H2,1-2H3,(H2,15,18).
What are the key properties of N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 288.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 77098710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).