3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol

C7H13N5OS — CID 66115863

IUPAC3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol
SMILESNc1nc(N)nc(CSCCCO)n1
InChIInChI=1S/C7H13N5OS/c8-6-10-5(11-7(9)12-6)4-14-3-1-2-13/h13H,1-4H2,(H4,8,9,10,11,12)
InChIKeyVLNGQARIAJMTBR-UHFFFAOYSA-N
MW215.28 g/mol
LogP-0.35
Rot. Bonds5

About 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol

3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol (PubChem CID 66115863) has the molecular formula C7H13N5OS and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol
PubChem CID66115863
Molecular FormulaC7H13N5OS
Molecular Weight215.28 g/mol
Exact Mass215.08
IUPAC Name3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol
SMILESNc1nc(N)nc(CSCCCO)n1
InChIInChI=1S/C7H13N5OS/c8-6-10-5(11-7(9)12-6)4-14-3-1-2-13/h13H,1-4H2,(H4,8,9,10,11,12)
InChIKeyVLNGQARIAJMTBR-UHFFFAOYSA-N
XLogP-0.35
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol (CID 66115863) is 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol is Nc1nc(N)nc(CSCCCO)n1.
What is the InChIKey of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol?
The InChIKey is VLNGQARIAJMTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5OS/c8-6-10-5(11-7(9)12-6)4-14-3-1-2-13/h13H,1-4H2,(H4,8,9,10,11,12).
What are the key properties of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol?
3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol has a molecular weight of 215.28 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol is sourced from PubChem (CID 66115863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).