2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride

C8H7Cl4N8O2S- — CID 159170791

IUPAC2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride
SMILES[2H]Nc1nc(Cl)nc(Cl)n1.[2H]Nc1nc(Cl)nc(SCC(=O)O)n1.[Cl-]
InChIInChI=1S/C5H5ClN4O2S.C3H2Cl2N4.ClH/c6-3-8-4(7)10-5(9-3)13-1-2(11)12;4-1-7-2(5)9-3(6)8-1;/h1H2,(H,11,12)(H2,7,8,9,10);(H2,6,7,8,9);1H/p-1/i/hD2
InChIKeyLDODOYLOWCGEPT-ZSJDYOACSA-M
MW423.09 g/mol
LogP-1.95
Rot. Bonds5

About 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride

2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride (PubChem CID 159170791) has the molecular formula C8H7Cl4N8O2S- and a molecular weight of 423.09 g/mol. Its IUPAC name is 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride.

Molecular Properties

Compound Name2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride
PubChem CID159170791
Molecular FormulaC8H7Cl4N8O2S-
Molecular Weight423.09 g/mol
Exact Mass420.93
IUPAC Name2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride
SMILES[2H]Nc1nc(Cl)nc(Cl)n1.[2H]Nc1nc(Cl)nc(SCC(=O)O)n1.[Cl-]
InChIInChI=1S/C5H5ClN4O2S.C3H2Cl2N4.ClH/c6-3-8-4(7)10-5(9-3)13-1-2(11)12;4-1-7-2(5)9-3(6)8-1;/h1H2,(H,11,12)(H2,7,8,9,10);(H2,6,7,8,9);1H/p-1/i/hD2
InChIKeyLDODOYLOWCGEPT-ZSJDYOACSA-M
XLogP-1.95
TPSA166.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.09
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride with MolForge

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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;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride?
The IUPAC name of 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride (CID 159170791) is 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride.
What is the SMILES notation for 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride?
The canonical SMILES for 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride is [2H]Nc1nc(Cl)nc(Cl)n1.[2H]Nc1nc(Cl)nc(SCC(=O)O)n1.[Cl-].
What is the InChIKey of 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride?
The InChIKey is LDODOYLOWCGEPT-ZSJDYOACSA-M. The full InChI is InChI=1S/C5H5ClN4O2S.C3H2Cl2N4.ClH/c6-3-8-4(7)10-5(9-3)13-1-2(11)12;4-1-7-2(5)9-3(6)8-1;/h1H2,(H,11,12)(H2,7,8,9,10);(H2,6,7,8,9);1H/p-1/i/hD2.
What are the key properties of 2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride?
2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride has a molecular weight of 423.09 g/mol, XLogP of -1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 10 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;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride is sourced from PubChem (CID 159170791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).