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

C9H18N6O — CID 77098649

IUPACN'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide
SMILESCCCn1ncnc1CN(C)CC(N)=NO
InChIInChI=1S/C9H18N6O/c1-3-4-15-9(11-7-12-15)6-14(2)5-8(10)13-16/h7,16H,3-6H2,1-2H3,(H2,10,13)
InChIKeyBTYWTBMLDILQNN-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.13
Rot. Bonds6

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

N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide (PubChem CID 77098649) has the molecular formula C9H18N6O and a molecular weight of 226.28 g/mol. Its IUPAC name is N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide
PubChem CID77098649
Molecular FormulaC9H18N6O
Molecular Weight226.28 g/mol
Exact Mass226.15
IUPAC NameN'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide
SMILESCCCn1ncnc1CN(C)CC(N)=NO
InChIInChI=1S/C9H18N6O/c1-3-4-15-9(11-7-12-15)6-14(2)5-8(10)13-16/h7,16H,3-6H2,1-2H3,(H2,10,13)
InChIKeyBTYWTBMLDILQNN-UHFFFAOYSA-N
XLogP-0.13
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.13
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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Related Compounds

N'-hydroxy-4-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 77098710
N'-hydroxy-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethanimidamide
CID 76982036
2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 80668114
1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 80691350
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 80691279
2-[(1-ethylpyrazol-4-yl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76936309
1-cyclopropyl-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
CID 116653149
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 80673751
N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 126810614
N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine
CID 72860138

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide (CID 77098649) is N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide is CCCn1ncnc1CN(C)CC(N)=NO.
What is the InChIKey of N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide?
The InChIKey is BTYWTBMLDILQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O/c1-3-4-15-9(11-7-12-15)6-14(2)5-8(10)13-16/h7,16H,3-6H2,1-2H3,(H2,10,13).
What are the key properties of N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide?
N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide has a molecular weight of 226.28 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide is sourced from PubChem (CID 77098649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).