2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid

C16H20N6O3 — CID 134706798

IUPAC2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCOCCn1cnnc1CN(C)c1nc2cc(C(=O)O)ccc2n1C
InChIInChI=1S/C16H20N6O3/c1-20(9-14-19-17-10-22(14)6-7-25-3)16-18-12-8-11(15(23)24)4-5-13(12)21(16)2/h4-5,8,10H,6-7,9H2,1-3H3,(H,23,24)
InChIKeyBRNLKAZLGFQSCV-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.15
Rot. Bonds7

About 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid

2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 134706798) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID134706798
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCOCCn1cnnc1CN(C)c1nc2cc(C(=O)O)ccc2n1C
InChIInChI=1S/C16H20N6O3/c1-20(9-14-19-17-10-22(14)6-7-25-3)16-18-12-8-11(15(23)24)4-5-13(12)21(16)2/h4-5,8,10H,6-7,9H2,1-3H3,(H,23,24)
InChIKeyBRNLKAZLGFQSCV-UHFFFAOYSA-N
XLogP1.15
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid (CID 134706798) is 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid is COCCn1cnnc1CN(C)c1nc2cc(C(=O)O)ccc2n1C.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is BRNLKAZLGFQSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-20(9-14-19-17-10-22(14)6-7-25-3)16-18-12-8-11(15(23)24)4-5-13(12)21(16)2/h4-5,8,10H,6-7,9H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid?
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 344.38 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 134706798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).