methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate

C11H20N6O2 — CID 119994930

IUPACmethyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CN=C(N(C)C)N(C)C)nn1
InChIInChI=1S/C11H20N6O2/c1-15(2)11(16(3)4)12-6-9-7-17(14-13-9)8-10(18)19-5/h7H,6,8H2,1-5H3
InChIKeyIGPPTCDESIFPBO-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.57
Rot. Bonds4

About methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate

methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate (PubChem CID 119994930) has the molecular formula C11H20N6O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
PubChem CID119994930
Molecular FormulaC11H20N6O2
Molecular Weight268.32 g/mol
Exact Mass268.16
IUPAC Namemethyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CN=C(N(C)C)N(C)C)nn1
InChIInChI=1S/C11H20N6O2/c1-15(2)11(16(3)4)12-6-9-7-17(14-13-9)8-10(18)19-5/h7H,6,8H2,1-5H3
InChIKeyIGPPTCDESIFPBO-UHFFFAOYSA-N
XLogP-0.57
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
methyl 2-(4-methylsulfanyltriazol-1-yl)acetate
CID 168968931
methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate
CID 119994918
2-[4-[[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458633
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate
CID 157331697
methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate
CID 71912599
methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
CID 119999867
methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
CID 109442391

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate (CID 119994930) is methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate is COC(=O)Cn1cc(CN=C(N(C)C)N(C)C)nn1.
What is the InChIKey of methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate?
The InChIKey is IGPPTCDESIFPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O2/c1-15(2)11(16(3)4)12-6-9-7-17(14-13-9)8-10(18)19-5/h7H,6,8H2,1-5H3.
What are the key properties of methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate?
methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate has a molecular weight of 268.32 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 119994930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).