methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate

C14H13N5O3 — CID 51531290

IUPACmethyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C14H13N5O3/c1-18(11-6-4-3-5-10(11)14(21)22-2)13(20)8-19-9-16-12(7-15)17-19/h3-6,9H,8H2,1-2H3
InChIKeyBBRANNOVNJURTD-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.60
Rot. Bonds4

About methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate

methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate (PubChem CID 51531290) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate
PubChem CID51531290
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Namemethyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C14H13N5O3/c1-18(11-6-4-3-5-10(11)14(21)22-2)13(20)8-19-9-16-12(7-15)17-19/h3-6,9H,8H2,1-2H3
InChIKeyBBRANNOVNJURTD-UHFFFAOYSA-N
XLogP0.60
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate (CID 51531290) is methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)Cn1cnc(C#N)n1.
What is the InChIKey of methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate?
The InChIKey is BBRANNOVNJURTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-18(11-6-4-3-5-10(11)14(21)22-2)13(20)8-19-9-16-12(7-15)17-19/h3-6,9H,8H2,1-2H3.
What are the key properties of methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate?
methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate has a molecular weight of 299.29 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate is sourced from PubChem (CID 51531290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).