[2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate

C22H23N5O4 — CID 67906988

IUPAC[2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate
SMILESCCCc1nnc(COC)n1Cc1ccc(-c2nc3ccccn3c2OC(=O)O)cc1
InChIInChI=1S/C22H23N5O4/c1-3-6-18-24-25-19(14-30-2)27(18)13-15-8-10-16(11-9-15)20-21(31-22(28)29)26-12-5-4-7-17(26)23-20/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,28,29)
InChIKeyMVDMVGQZNKTIBS-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.80
Rot. Bonds8

About [2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate

[2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate (PubChem CID 67906988) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is [2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate
PubChem CID67906988
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name[2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate
SMILESCCCc1nnc(COC)n1Cc1ccc(-c2nc3ccccn3c2OC(=O)O)cc1
InChIInChI=1S/C22H23N5O4/c1-3-6-18-24-25-19(14-30-2)27(18)13-15-8-10-16(11-9-15)20-21(31-22(28)29)26-12-5-4-7-17(26)23-20/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,28,29)
InChIKeyMVDMVGQZNKTIBS-UHFFFAOYSA-N
XLogP3.80
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate?
The IUPAC name of [2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate (CID 67906988) is [2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate is CCCc1nnc(COC)n1Cc1ccc(-c2nc3ccccn3c2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate?
The InChIKey is MVDMVGQZNKTIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-6-18-24-25-19(14-30-2)27(18)13-15-8-10-16(11-9-15)20-21(31-22(28)29)26-12-5-4-7-17(26)23-20/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,28,29).
What are the key properties of [2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate?
[2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate has a molecular weight of 421.46 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[3-(methoxymethyl)-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67906988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).