methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate

C14H19N5O2S — CID 164872990

IUPACmethyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate
SMILESCOC(=O)CCCCCn1cc(-c2cnc(SC)nc2)nn1
InChIInChI=1S/C14H19N5O2S/c1-21-13(20)6-4-3-5-7-19-10-12(17-18-19)11-8-15-14(22-2)16-9-11/h8-10H,3-7H2,1-2H3
InChIKeyXFMSKQMOVLSZCG-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.19
Rot. Bonds8

About methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate

methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate (PubChem CID 164872990) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate
PubChem CID164872990
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Namemethyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate
SMILESCOC(=O)CCCCCn1cc(-c2cnc(SC)nc2)nn1
InChIInChI=1S/C14H19N5O2S/c1-21-13(20)6-4-3-5-7-19-10-12(17-18-19)11-8-15-14(22-2)16-9-11/h8-10H,3-7H2,1-2H3
InChIKeyXFMSKQMOVLSZCG-UHFFFAOYSA-N
XLogP2.19
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate?
The IUPAC name of methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate (CID 164872990) is methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate.
What is the SMILES notation for methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate?
The canonical SMILES for methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate is COC(=O)CCCCCn1cc(-c2cnc(SC)nc2)nn1.
What is the InChIKey of methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate?
The InChIKey is XFMSKQMOVLSZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-21-13(20)6-4-3-5-7-19-10-12(17-18-19)11-8-15-14(22-2)16-9-11/h8-10H,3-7H2,1-2H3.
What are the key properties of methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate?
methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate has a molecular weight of 321.41 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate is sourced from PubChem (CID 164872990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).