2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid

C13H13N5O4S2 — CID 164615345

IUPAC2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(NCc2cccnc2)nc(SCC(=O)O)n1
InChIInChI=1S/C13H13N5O4S2/c19-9(20)6-23-12-16-11(15-5-8-2-1-3-14-4-8)17-13(18-12)24-7-10(21)22/h1-4H,5-7H2,(H,19,20)(H,21,22)(H,15,16,17,18)
InChIKeyLIIKECAOTIIRID-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.23
Rot. Bonds9

About 2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid

2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (PubChem CID 164615345) has the molecular formula C13H13N5O4S2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
PubChem CID164615345
Molecular FormulaC13H13N5O4S2
Molecular Weight367.41 g/mol
Exact Mass367.04
IUPAC Name2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(NCc2cccnc2)nc(SCC(=O)O)n1
InChIInChI=1S/C13H13N5O4S2/c19-9(20)6-23-12-16-11(15-5-8-2-1-3-14-4-8)17-13(18-12)24-7-10(21)22/h1-4H,5-7H2,(H,19,20)(H,21,22)(H,15,16,17,18)
InChIKeyLIIKECAOTIIRID-UHFFFAOYSA-N
XLogP1.23
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (CID 164615345) is 2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(NCc2cccnc2)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The InChIKey is LIIKECAOTIIRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S2/c19-9(20)6-23-12-16-11(15-5-8-2-1-3-14-4-8)17-13(18-12)24-7-10(21)22/h1-4H,5-7H2,(H,19,20)(H,21,22)(H,15,16,17,18).
What are the key properties of 2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid has a molecular weight of 367.41 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 164615345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).