methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate

C20H19N5O2 — CID 123692271

IUPACmethyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(C(c2c(C)cccc2C)c2cnc3ccccn23)n1
InChIInChI=1S/C20H19N5O2/c1-13-7-6-8-14(2)17(13)18(25-12-22-19(23-25)20(26)27-3)15-11-21-16-9-4-5-10-24(15)16/h4-12,18H,1-3H3
InChIKeyNVKWAOXUTCRBNH-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.97
Rot. Bonds4

About methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 123692271) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate
PubChem CID123692271
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Namemethyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(C(c2c(C)cccc2C)c2cnc3ccccn23)n1
InChIInChI=1S/C20H19N5O2/c1-13-7-6-8-14(2)17(13)18(25-12-22-19(23-25)20(26)27-3)15-11-21-16-9-4-5-10-24(15)16/h4-12,18H,1-3H3
InChIKeyNVKWAOXUTCRBNH-UHFFFAOYSA-N
XLogP2.97
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate (CID 123692271) is methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(C(c2c(C)cccc2C)c2cnc3ccccn23)n1.
What is the InChIKey of methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is NVKWAOXUTCRBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-13-7-6-8-14(2)17(13)18(25-12-22-19(23-25)20(26)27-3)15-11-21-16-9-4-5-10-24(15)16/h4-12,18H,1-3H3.
What are the key properties of methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 361.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,6-dimethylphenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 123692271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).