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

C10H12N6O2S — CID 80886072

IUPACmethyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc(N)nc(-n2cccn2)n1
InChIInChI=1S/C10H12N6O2S/c1-18-7(17)3-6-19-10-14-8(11)13-9(15-10)16-5-2-4-12-16/h2,4-5H,3,6H2,1H3,(H2,11,13,14,15)
InChIKeyCMECNBQLNWNECQ-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.29
Rot. Bonds5

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

methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate (PubChem CID 80886072) has the molecular formula C10H12N6O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate
PubChem CID80886072
Molecular FormulaC10H12N6O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Namemethyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc(N)nc(-n2cccn2)n1
InChIInChI=1S/C10H12N6O2S/c1-18-7(17)3-6-19-10-14-8(11)13-9(15-10)16-5-2-4-12-16/h2,4-5H,3,6H2,1H3,(H2,11,13,14,15)
InChIKeyCMECNBQLNWNECQ-UHFFFAOYSA-N
XLogP0.29
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate (CID 80886072) is methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate is COC(=O)CCSc1nc(N)nc(-n2cccn2)n1.
What is the InChIKey of methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate?
The InChIKey is CMECNBQLNWNECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S/c1-18-7(17)3-6-19-10-14-8(11)13-9(15-10)16-5-2-4-12-16/h2,4-5H,3,6H2,1H3,(H2,11,13,14,15).
What are the key properties of methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate?
methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate has a molecular weight of 280.31 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 80886072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).