4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine

C11H13ClN6O2S — CID 62864186

IUPAC4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine
SMILESO=S1(=O)CCC(CNc2nc(Cl)nc(-n3ccnc3)n2)C1
InChIInChI=1S/C11H13ClN6O2S/c12-9-15-10(14-5-8-1-4-21(19,20)6-8)17-11(16-9)18-3-2-13-7-18/h2-3,7-8H,1,4-6H2,(H,14,15,16,17)
InChIKeyYVBRGOJYRNXFGP-UHFFFAOYSA-N
MW328.79 g/mol
LogP0.56
Rot. Bonds4

About 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine

4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine (PubChem CID 62864186) has the molecular formula C11H13ClN6O2S and a molecular weight of 328.79 g/mol. Its IUPAC name is 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine
PubChem CID62864186
Molecular FormulaC11H13ClN6O2S
Molecular Weight328.79 g/mol
Exact Mass328.05
IUPAC Name4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine
SMILESO=S1(=O)CCC(CNc2nc(Cl)nc(-n3ccnc3)n2)C1
InChIInChI=1S/C11H13ClN6O2S/c12-9-15-10(14-5-8-1-4-21(19,20)6-8)17-11(16-9)18-3-2-13-7-18/h2-3,7-8H,1,4-6H2,(H,14,15,16,17)
InChIKeyYVBRGOJYRNXFGP-UHFFFAOYSA-N
XLogP0.56
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 50.56
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-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine (CID 62864186) is 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine is O=S1(=O)CCC(CNc2nc(Cl)nc(-n3ccnc3)n2)C1.
What is the InChIKey of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine?
The InChIKey is YVBRGOJYRNXFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O2S/c12-9-15-10(14-5-8-1-4-21(19,20)6-8)17-11(16-9)18-3-2-13-7-18/h2-3,7-8H,1,4-6H2,(H,14,15,16,17).
What are the key properties of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine?
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine has a molecular weight of 328.79 g/mol, XLogP of 0.56, 4 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-dioxothiolan-3-yl)methyl]-6-imidazol-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 62864186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).