3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

C10H17N5O2S — CID 14621417

IUPAC3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
SMILESCCNc1nc(NCC)nc(SCCC(=O)O)n1
InChIInChI=1S/C10H17N5O2S/c1-3-11-8-13-9(12-4-2)15-10(14-8)18-6-5-7(16)17/h3-6H2,1-2H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyCOTMOGXWONPINR-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.30
Rot. Bonds8

About 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (PubChem CID 14621417) has the molecular formula C10H17N5O2S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
PubChem CID14621417
Molecular FormulaC10H17N5O2S
Molecular Weight271.35 g/mol
Exact Mass271.11
IUPAC Name3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
SMILESCCNc1nc(NCC)nc(SCCC(=O)O)n1
InChIInChI=1S/C10H17N5O2S/c1-3-11-8-13-9(12-4-2)15-10(14-8)18-6-5-7(16)17/h3-6H2,1-2H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyCOTMOGXWONPINR-UHFFFAOYSA-N
XLogP1.30
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (CID 14621417) is 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is CCNc1nc(NCC)nc(SCCC(=O)O)n1.
What is the InChIKey of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The InChIKey is COTMOGXWONPINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S/c1-3-11-8-13-9(12-4-2)15-10(14-8)18-6-5-7(16)17/h3-6H2,1-2H3,(H,16,17)(H2,11,12,13,14,15).
What are the key properties of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid has a molecular weight of 271.35 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 14621417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).