ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate

C32H35N3O4S — CID 131968888

IUPACethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(OCCCSC)cc3C)cn3ncnc23)cc1
InChIInChI=1S/C32H35N3O4S/c1-5-8-25(19-31(36)37-6-2)24-9-11-28(12-10-24)39-21-27-18-26(20-35-32(27)33-22-34-35)30-14-13-29(17-23(30)3)38-15-7-16-40-4/h9-14,17-18,20,22,25H,6-7,15-16,19,21H2,1-4H3
InChIKeyCLMXBUIJJKXFFI-UHFFFAOYSA-N
MW557.72 g/mol
LogP6.48
Rot. Bonds13

About ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate

ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 131968888) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Nameethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
PubChem CID131968888
Molecular FormulaC32H35N3O4S
Molecular Weight557.72 g/mol
Exact Mass557.23
IUPAC Nameethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(OCCCSC)cc3C)cn3ncnc23)cc1
InChIInChI=1S/C32H35N3O4S/c1-5-8-25(19-31(36)37-6-2)24-9-11-28(12-10-24)39-21-27-18-26(20-35-32(27)33-22-34-35)30-14-13-29(17-23(30)3)38-15-7-16-40-4/h9-14,17-18,20,22,25H,6-7,15-16,19,21H2,1-4H3
InChIKeyCLMXBUIJJKXFFI-UHFFFAOYSA-N
XLogP6.48
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate (CID 131968888) is ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(OCCCSC)cc3C)cn3ncnc23)cc1.
What is the InChIKey of ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is CLMXBUIJJKXFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-5-8-25(19-31(36)37-6-2)24-9-11-28(12-10-24)39-21-27-18-26(20-35-32(27)33-22-34-35)30-14-13-29(17-23(30)3)38-15-7-16-40-4/h9-14,17-18,20,22,25H,6-7,15-16,19,21H2,1-4H3.
What are the key properties of ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 557.72 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 131968888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).