methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate

C19H17N5O3 — CID 176507359

IUPACmethyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccccc2OC)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C19H17N5O3/c1-26-15-10-6-3-7-12(15)11-24-17(16(22-23-24)19(25)27-2)18-20-13-8-4-5-9-14(13)21-18/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyUHMHYWGRDJILSA-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.66
Rot. Bonds5

About methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate

methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 176507359) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID176507359
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Namemethyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccccc2OC)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C19H17N5O3/c1-26-15-10-6-3-7-12(15)11-24-17(16(22-23-24)19(25)27-2)18-20-13-8-4-5-9-14(13)21-18/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyUHMHYWGRDJILSA-UHFFFAOYSA-N
XLogP2.66
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate (CID 176507359) is methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate is COC(=O)c1nnn(Cc2ccccc2OC)c1-c1nc2ccccc2[nH]1.
What is the InChIKey of methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is UHMHYWGRDJILSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-26-15-10-6-3-7-12(15)11-24-17(16(22-23-24)19(25)27-2)18-20-13-8-4-5-9-14(13)21-18/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate?
methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 363.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 176507359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).