4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine

C11H13ClN6O2S — CID 63924548

IUPAC4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
SMILESO=S1(=O)CCCC(Nc2nc(Cl)nc(-n3cccn3)n2)C1
InChIInChI=1S/C11H13ClN6O2S/c12-9-15-10(14-8-3-1-6-21(19,20)7-8)17-11(16-9)18-5-2-4-13-18/h2,4-5,8H,1,3,6-7H2,(H,14,15,16,17)
InChIKeyNPTXFMDKUDCJMF-UHFFFAOYSA-N
MW328.79 g/mol
LogP0.70
Rot. Bonds3

About 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine

4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine (PubChem CID 63924548) has the molecular formula C11H13ClN6O2S and a molecular weight of 328.79 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
PubChem CID63924548
Molecular FormulaC11H13ClN6O2S
Molecular Weight328.79 g/mol
Exact Mass328.05
IUPAC Name4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
SMILESO=S1(=O)CCCC(Nc2nc(Cl)nc(-n3cccn3)n2)C1
InChIInChI=1S/C11H13ClN6O2S/c12-9-15-10(14-8-3-1-6-21(19,20)7-8)17-11(16-9)18-5-2-4-13-18/h2,4-5,8H,1,3,6-7H2,(H,14,15,16,17)
InChIKeyNPTXFMDKUDCJMF-UHFFFAOYSA-N
XLogP0.70
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine (CID 63924548) is 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine is O=S1(=O)CCCC(Nc2nc(Cl)nc(-n3cccn3)n2)C1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The InChIKey is NPTXFMDKUDCJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O2S/c12-9-15-10(14-8-3-1-6-21(19,20)7-8)17-11(16-9)18-5-2-4-13-18/h2,4-5,8H,1,3,6-7H2,(H,14,15,16,17).
What are the key properties of 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine has a molecular weight of 328.79 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 63924548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).