methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate

C13H16N4O2S — CID 103105571

IUPACmethyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCCSC)c1-c1ccncc1
InChIInChI=1S/C13H16N4O2S/c1-19-13(18)11-12(10-4-6-14-7-5-10)17(16-15-11)8-3-9-20-2/h4-7H,3,8-9H2,1-2H3
InChIKeyGWOWQLKUMMGZLW-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.88
Rot. Bonds6

About methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate

methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate (PubChem CID 103105571) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate
PubChem CID103105571
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Namemethyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCCSC)c1-c1ccncc1
InChIInChI=1S/C13H16N4O2S/c1-19-13(18)11-12(10-4-6-14-7-5-10)17(16-15-11)8-3-9-20-2/h4-7H,3,8-9H2,1-2H3
InChIKeyGWOWQLKUMMGZLW-UHFFFAOYSA-N
XLogP1.88
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
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-pentyl-5-pyridin-4-yltriazole-4-carboxylate
CID 103105574
methyl 1-(2-methoxyethyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105532
methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105538
methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105576
1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645064
methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate
CID 107886149
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132
1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645056
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-pyridin-4-yltriazole-4-carboxylate
CID 4778086
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate (CID 103105571) is methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate is COC(=O)c1nnn(CCCSC)c1-c1ccncc1.
What is the InChIKey of methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate?
The InChIKey is GWOWQLKUMMGZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-19-13(18)11-12(10-4-6-14-7-5-10)17(16-15-11)8-3-9-20-2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate?
methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate is sourced from PubChem (CID 103105571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).