methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate

C20H20N8O2 — CID 166852112

IUPACmethyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate
SMILESC#CCNCc1cn(-c2cc(C(=O)OC)cc(-n3cc(CNCC#C)nn3)c2)nn1
InChIInChI=1S/C20H20N8O2/c1-4-6-21-11-16-13-27(25-23-16)18-8-15(20(29)30-3)9-19(10-18)28-14-17(24-26-28)12-22-7-5-2/h1-2,8-10,13-14,21-22H,6-7,11-12H2,3H3
InChIKeyPROUDYAJRRYODA-UHFFFAOYSA-N
MW404.43 g/mol
LogP0.08
Rot. Bonds9

About methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate

methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate (PubChem CID 166852112) has the molecular formula C20H20N8O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate
PubChem CID166852112
Molecular FormulaC20H20N8O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Namemethyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate
SMILESC#CCNCc1cn(-c2cc(C(=O)OC)cc(-n3cc(CNCC#C)nn3)c2)nn1
InChIInChI=1S/C20H20N8O2/c1-4-6-21-11-16-13-27(25-23-16)18-8-15(20(29)30-3)9-19(10-18)28-14-17(24-26-28)12-22-7-5-2/h1-2,8-10,13-14,21-22H,6-7,11-12H2,3H3
InChIKeyPROUDYAJRRYODA-UHFFFAOYSA-N
XLogP0.08
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate (CID 166852112) is methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate is C#CCNCc1cn(-c2cc(C(=O)OC)cc(-n3cc(CNCC#C)nn3)c2)nn1.
What is the InChIKey of methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate?
The InChIKey is PROUDYAJRRYODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2/c1-4-6-21-11-16-13-27(25-23-16)18-8-15(20(29)30-3)9-19(10-18)28-14-17(24-26-28)12-22-7-5-2/h1-2,8-10,13-14,21-22H,6-7,11-12H2,3H3.
What are the key properties of methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate?
methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate has a molecular weight of 404.43 g/mol, XLogP of 0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate is sourced from PubChem (CID 166852112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).