methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate

C9H13ClN4O2S — CID 80885429

IUPACmethyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCCNc1nc(Cl)nc(SCC(=O)OC)n1
InChIInChI=1S/C9H13ClN4O2S/c1-3-4-11-8-12-7(10)13-9(14-8)17-5-6(15)16-2/h3-5H2,1-2H3,(H,11,12,13,14)
InChIKeyNKZAZUFPOKERSB-UHFFFAOYSA-N
MW276.75 g/mol
LogP1.61
Rot. Bonds6

About methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate

methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 80885429) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID80885429
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC Namemethyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCCNc1nc(Cl)nc(SCC(=O)OC)n1
InChIInChI=1S/C9H13ClN4O2S/c1-3-4-11-8-12-7(10)13-9(14-8)17-5-6(15)16-2/h3-5H2,1-2H3,(H,11,12,13,14)
InChIKeyNKZAZUFPOKERSB-UHFFFAOYSA-N
XLogP1.61
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 80885429) is methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is CCCNc1nc(Cl)nc(SCC(=O)OC)n1.
What is the InChIKey of methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The InChIKey is NKZAZUFPOKERSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c1-3-4-11-8-12-7(10)13-9(14-8)17-5-6(15)16-2/h3-5H2,1-2H3,(H,11,12,13,14).
What are the key properties of methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate has a molecular weight of 276.75 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 80885429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).