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

C12H16N6O2S — CID 80873622

IUPACmethyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCCNc1nc(SCC(=O)OC)nc(-n2cccn2)n1
InChIInChI=1S/C12H16N6O2S/c1-3-5-13-10-15-11(18-7-4-6-14-18)17-12(16-10)21-8-9(19)20-2/h4,6-7H,3,5,8H2,1-2H3,(H,13,15,16,17)
InChIKeyJNAOVLOACXQNIL-UHFFFAOYSA-N
MW308.37 g/mol
LogP1.14
Rot. Bonds7

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

methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 80873622) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID80873622
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Namemethyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCCNc1nc(SCC(=O)OC)nc(-n2cccn2)n1
InChIInChI=1S/C12H16N6O2S/c1-3-5-13-10-15-11(18-7-4-6-14-18)17-12(16-10)21-8-9(19)20-2/h4,6-7H,3,5,8H2,1-2H3,(H,13,15,16,17)
InChIKeyJNAOVLOACXQNIL-UHFFFAOYSA-N
XLogP1.14
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]ethanol
CID 80884988
4-(2-methylpropylsulfanyl)-N-propyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80892924
methyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80885429
N-ethyl-4-(2-methoxyethylsulfanyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80884384
2-[[4-(methylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetamide
CID 114231525
2-N-(cyclopropylmethyl)-4-N-propyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80769428
2-N-tert-butyl-4-N-propyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80767982
methyl 2-[[4-(methylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]acetate
CID 80777731
methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate
CID 80886072
4-(2-methylbutan-2-yloxy)-N-propyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80843543
3-[[4-(ethylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]-2-methylpropan-1-ol
CID 80890647
(4-butylsulfanyl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)hydrazine
CID 80921572

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 80873622) is methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate is CCCNc1nc(SCC(=O)OC)nc(-n2cccn2)n1.
What is the InChIKey of methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate?
The InChIKey is JNAOVLOACXQNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-3-5-13-10-15-11(18-7-4-6-14-18)17-12(16-10)21-8-9(19)20-2/h4,6-7H,3,5,8H2,1-2H3,(H,13,15,16,17).
What are the key properties of methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate?
methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate has a molecular weight of 308.37 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 80873622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).