methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate

C12H20N6O2 — CID 119994918

IUPACmethyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate
SMILESC/N=C(/NCc1cn(CC(=O)OC)nn1)N1CCCC1
InChIInChI=1S/C12H20N6O2/c1-13-12(17-5-3-4-6-17)14-7-10-8-18(16-15-10)9-11(19)20-2/h8H,3-7,9H2,1-2H3,(H,13,14)
InChIKeyJCDVETVZWUEKQC-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.38
Rot. Bonds4

About methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate

methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate (PubChem CID 119994918) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate
PubChem CID119994918
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Namemethyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate
SMILESC/N=C(/NCc1cn(CC(=O)OC)nn1)N1CCCC1
InChIInChI=1S/C12H20N6O2/c1-13-12(17-5-3-4-6-17)14-7-10-8-18(16-15-10)9-11(19)20-2/h8H,3-7,9H2,1-2H3,(H,13,14)
InChIKeyJCDVETVZWUEKQC-UHFFFAOYSA-N
XLogP-0.38
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
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-[[[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
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
2-[4-[[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458633
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]-1-piperidin-1-ylethanone
CID 66206840
1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone
CID 66192997
methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
CID 119994930
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide
CID 109451626
methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate
CID 71911699

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate (CID 119994918) is methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate is C/N=C(/NCc1cn(CC(=O)OC)nn1)N1CCCC1.
What is the InChIKey of methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate?
The InChIKey is JCDVETVZWUEKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-13-12(17-5-3-4-6-17)14-7-10-8-18(16-15-10)9-11(19)20-2/h8H,3-7,9H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate?
methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate has a molecular weight of 280.33 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 119994918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).