methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate

C13H22N4O2S — CID 103126874

IUPACmethyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCCSCCCn1nnc(C(=O)OC)c1C1CCCN1
InChIInChI=1S/C13H22N4O2S/c1-3-20-9-5-8-17-12(10-6-4-7-14-10)11(15-16-17)13(18)19-2/h10,14H,3-9H2,1-2H3
InChIKeySBRPFGZVSORMJM-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.63
Rot. Bonds7

About methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate

methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate (PubChem CID 103126874) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
PubChem CID103126874
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Namemethyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCCSCCCn1nnc(C(=O)OC)c1C1CCCN1
InChIInChI=1S/C13H22N4O2S/c1-3-20-9-5-8-17-12(10-6-4-7-14-10)11(15-16-17)13(18)19-2/h10,14H,3-9H2,1-2H3
InChIKeySBRPFGZVSORMJM-UHFFFAOYSA-N
XLogP1.63
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126651
methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126607
methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126798
methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126857
methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126839
methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126719
methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126600
methyl 5-cyclopentyl-1-ethyltriazole-4-carboxylate
CID 165486545
methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate
CID 103123641
methyl 5-piperidin-4-yl-1-(2-propoxyethyl)triazole-4-carboxylate
CID 106456378
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601
methyl 2-(3-pyrrolidin-2-ylpropylsulfanyl)acetate
CID 62478907

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate (CID 103126874) is methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate is CCSCCCn1nnc(C(=O)OC)c1C1CCCN1.
What is the InChIKey of methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The InChIKey is SBRPFGZVSORMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-20-9-5-8-17-12(10-6-4-7-14-10)11(15-16-17)13(18)19-2/h10,14H,3-9H2,1-2H3.
What are the key properties of methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103126874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).