[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium

C9H17N6O3+ — CID 7043190

IUPAC[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium
SMILESCOC(CC(=O)N[NH+]=C(N)Cn1cncn1)OC
InChIInChI=1S/C9H16N6O3/c1-17-9(18-2)3-8(16)14-13-7(10)4-15-6-11-5-12-15/h5-6,9H,3-4H2,1-2H3,(H2,10,13)(H,14,16)/p+1
InChIKeyDRVGHHPUDKGVSD-UHFFFAOYSA-O
MW257.27 g/mol
LogP-3.24
Rot. Bonds7

About [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium

[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium (PubChem CID 7043190) has the molecular formula C9H17N6O3+ and a molecular weight of 257.27 g/mol. Its IUPAC name is [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium.

Molecular Properties

Compound Name[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium
PubChem CID7043190
Molecular FormulaC9H17N6O3+
Molecular Weight257.27 g/mol
Exact Mass257.14
IUPAC Name[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium
SMILESCOC(CC(=O)N[NH+]=C(N)Cn1cncn1)OC
InChIInChI=1S/C9H16N6O3/c1-17-9(18-2)3-8(16)14-13-7(10)4-15-6-11-5-12-15/h5-6,9H,3-4H2,1-2H3,(H2,10,13)(H,14,16)/p+1
InChIKeyDRVGHHPUDKGVSD-UHFFFAOYSA-O
XLogP-3.24
TPSA118.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-3.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide
CID 136576473
[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-hydroxyazanium chloride
CID 137238686
methyl 2-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetate
CID 55148837
N-(2-aminobutyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 63730542
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
CID 51051880
N-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 130626359
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 81487195
N-(4-hydroxypentyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 107300236
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500
methyl 3-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate
CID 54898636

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium?
The IUPAC name of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium (CID 7043190) is [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium.
What is the SMILES notation for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium?
The canonical SMILES for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium is COC(CC(=O)N[NH+]=C(N)Cn1cncn1)OC.
What is the InChIKey of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium?
The InChIKey is DRVGHHPUDKGVSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N6O3/c1-17-9(18-2)3-8(16)14-13-7(10)4-15-6-11-5-12-15/h5-6,9H,3-4H2,1-2H3,(H2,10,13)(H,14,16)/p+1.
What are the key properties of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium?
[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium has a molecular weight of 257.27 g/mol, XLogP of -3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-(3,3-dimethoxypropanoylamino)azanium is sourced from PubChem (CID 7043190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).