(1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate

C12H11N5O2 — CID 90538249

IUPAC(1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc3c(c2)ncn3C)nn1
InChIInChI=1S/C12H11N5O2/c1-16-7-13-9-5-8(3-4-11(9)16)19-12(18)10-6-17(2)15-14-10/h3-7H,1-2H3
InChIKeySTZTXLDFLFWVQP-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.92
Rot. Bonds2

About (1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate

(1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate (PubChem CID 90538249) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate
PubChem CID90538249
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name(1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc3c(c2)ncn3C)nn1
InChIInChI=1S/C12H11N5O2/c1-16-7-13-9-5-8(3-4-11(9)16)19-12(18)10-6-17(2)15-14-10/h3-7H,1-2H3
InChIKeySTZTXLDFLFWVQP-UHFFFAOYSA-N
XLogP0.92
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate (CID 90538249) is (1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate is Cn1cc(C(=O)Oc2ccc3c(c2)ncn3C)nn1.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate?
The InChIKey is STZTXLDFLFWVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-16-7-13-9-5-8(3-4-11(9)16)19-12(18)10-6-17(2)15-14-10/h3-7H,1-2H3.
What are the key properties of (1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate?
(1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate has a molecular weight of 257.25 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 1-methyltriazole-4-carboxylate is sourced from PubChem (CID 90538249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).