methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate

C14H18N4O2S — CID 79646454

IUPACmethyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(Sc2nnc3ccccn23)C1
InChIInChI=1S/C14H18N4O2S/c1-15-14(12(19)20-2)7-6-10(9-14)21-13-17-16-11-5-3-4-8-18(11)13/h3-5,8,10,15H,6-7,9H2,1-2H3
InChIKeyYGTGSSRDJKMAFI-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.51
Rot. Bonds4

About methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate

methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate (PubChem CID 79646454) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate
PubChem CID79646454
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Namemethyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(Sc2nnc3ccccn23)C1
InChIInChI=1S/C14H18N4O2S/c1-15-14(12(19)20-2)7-6-10(9-14)21-13-17-16-11-5-3-4-8-18(11)13/h3-5,8,10,15H,6-7,9H2,1-2H3
InChIKeyYGTGSSRDJKMAFI-UHFFFAOYSA-N
XLogP1.51
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate (CID 79646454) is methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate is CNC1(C(=O)OC)CCC(Sc2nnc3ccccn23)C1.
What is the InChIKey of methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate?
The InChIKey is YGTGSSRDJKMAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-15-14(12(19)20-2)7-6-10(9-14)21-13-17-16-11-5-3-4-8-18(11)13/h3-5,8,10,15H,6-7,9H2,1-2H3.
What are the key properties of methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate?
methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 79646454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).