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

C11H13ClN6O2S — CID 62865022

IUPAC4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine
SMILESCC1(Nc2nc(Cl)nc(-n3ccnc3)n2)CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClN6O2S/c1-11(2-5-21(19,20)6-11)17-9-14-8(12)15-10(16-9)18-4-3-13-7-18/h3-4,7H,2,5-6H2,1H3,(H,14,15,16,17)
InChIKeyGXYZMRMSMQGBJX-UHFFFAOYSA-N
MW328.79 g/mol
LogP0.70
Rot. Bonds3

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

4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine (PubChem CID 62865022) has the molecular formula C11H13ClN6O2S and a molecular weight of 328.79 g/mol. Its IUPAC name is 4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine
PubChem CID62865022
Molecular FormulaC11H13ClN6O2S
Molecular Weight328.79 g/mol
Exact Mass328.05
IUPAC Name4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine
SMILESCC1(Nc2nc(Cl)nc(-n3ccnc3)n2)CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClN6O2S/c1-11(2-5-21(19,20)6-11)17-9-14-8(12)15-10(16-9)18-4-3-13-7-18/h3-4,7H,2,5-6H2,1H3,(H,14,15,16,17)
InChIKeyGXYZMRMSMQGBJX-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-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine (CID 62865022) is 4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine is CC1(Nc2nc(Cl)nc(-n3ccnc3)n2)CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine?
The InChIKey is GXYZMRMSMQGBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O2S/c1-11(2-5-21(19,20)6-11)17-9-14-8(12)15-10(16-9)18-4-3-13-7-18/h3-4,7H,2,5-6H2,1H3,(H,14,15,16,17).
What are the key properties of 4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine?
4-chloro-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-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-6-imidazol-1-yl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 62865022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).