3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol

C7H12N4O3S — CID 80894662

IUPAC3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol
SMILESCOc1nc(N)nc(SCC(O)CO)n1
InChIInChI=1S/C7H12N4O3S/c1-14-6-9-5(8)10-7(11-6)15-3-4(13)2-12/h4,12-13H,2-3H2,1H3,(H2,8,9,10,11)
InChIKeySTMGYCLCQRFGGJ-UHFFFAOYSA-N
MW232.26 g/mol
LogP-1.09
Rot. Bonds5

About 3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol

3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol (PubChem CID 80894662) has the molecular formula C7H12N4O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol
PubChem CID80894662
Molecular FormulaC7H12N4O3S
Molecular Weight232.26 g/mol
Exact Mass232.06
IUPAC Name3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol
SMILESCOc1nc(N)nc(SCC(O)CO)n1
InChIInChI=1S/C7H12N4O3S/c1-14-6-9-5(8)10-7(11-6)15-3-4(13)2-12/h4,12-13H,2-3H2,1H3,(H2,8,9,10,11)
InChIKeySTMGYCLCQRFGGJ-UHFFFAOYSA-N
XLogP-1.09
TPSA114.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol (CID 80894662) is 3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol is COc1nc(N)nc(SCC(O)CO)n1.
What is the InChIKey of 3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol?
The InChIKey is STMGYCLCQRFGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3S/c1-14-6-9-5(8)10-7(11-6)15-3-4(13)2-12/h4,12-13H,2-3H2,1H3,(H2,8,9,10,11).
What are the key properties of 3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol?
3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol has a molecular weight of 232.26 g/mol, XLogP of -1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 80894662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).