2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid

C5H5ClN4O2S — CID 59039656

IUPAC2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILES[2H]Nc1nc(Cl)nc(SCC(=O)O)n1
InChIInChI=1S/C5H5ClN4O2S/c6-3-8-4(7)10-5(9-3)13-1-2(11)12/h1H2,(H,11,12)(H2,7,8,9,10)/i/hD
InChIKeyNHCSLZVLJAWWND-DYCDLGHISA-N
MW221.65 g/mol
LogP0.28
Rot. Bonds4

About 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid

2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (PubChem CID 59039656) has the molecular formula C5H5ClN4O2S and a molecular weight of 221.65 g/mol. Its IUPAC name is 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
PubChem CID59039656
Molecular FormulaC5H5ClN4O2S
Molecular Weight221.65 g/mol
Exact Mass220.99
IUPAC Name2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILES[2H]Nc1nc(Cl)nc(SCC(=O)O)n1
InChIInChI=1S/C5H5ClN4O2S/c6-3-8-4(7)10-5(9-3)13-1-2(11)12/h1H2,(H,11,12)(H2,7,8,9,10)/i/hD
InChIKeyNHCSLZVLJAWWND-DYCDLGHISA-N
XLogP0.28
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (CID 59039656) is 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is [2H]Nc1nc(Cl)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The InChIKey is NHCSLZVLJAWWND-DYCDLGHISA-N. The full InChI is InChI=1S/C5H5ClN4O2S/c6-3-8-4(7)10-5(9-3)13-1-2(11)12/h1H2,(H,11,12)(H2,7,8,9,10)/i/hD.
What are the key properties of 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid has a molecular weight of 221.65 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 59039656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).