ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate

C21H25N5O3 — CID 67294184

IUPACethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc3cccc(NC4CCC(O)CC4)n3n2)c1
InChIInChI=1S/C21H25N5O3/c1-2-29-20(28)14-5-3-6-16(13-14)23-21-24-19-8-4-7-18(26(19)25-21)22-15-9-11-17(27)12-10-15/h3-8,13,15,17,22,27H,2,9-12H2,1H3,(H,23,25)
InChIKeyGQWVLNRCTVCTIG-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.37
Rot. Bonds6

About ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate

ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate (PubChem CID 67294184) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
PubChem CID67294184
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nameethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc3cccc(NC4CCC(O)CC4)n3n2)c1
InChIInChI=1S/C21H25N5O3/c1-2-29-20(28)14-5-3-6-16(13-14)23-21-24-19-8-4-7-18(26(19)25-21)22-15-9-11-17(27)12-10-15/h3-8,13,15,17,22,27H,2,9-12H2,1H3,(H,23,25)
InChIKeyGQWVLNRCTVCTIG-UHFFFAOYSA-N
XLogP3.37
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate (CID 67294184) is ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2nc3cccc(NC4CCC(O)CC4)n3n2)c1.
What is the InChIKey of ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The InChIKey is GQWVLNRCTVCTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-29-20(28)14-5-3-6-16(13-14)23-21-24-19-8-4-7-18(26(19)25-21)22-15-9-11-17(27)12-10-15/h3-8,13,15,17,22,27H,2,9-12H2,1H3,(H,23,25).
What are the key properties of ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate has a molecular weight of 395.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate is sourced from PubChem (CID 67294184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).