N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine

C12H16N6O2S — CID 146204854

IUPACN-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1CS(=O)(=O)C1)c1ncnn1-c1ncccn1
InChIInChI=1S/C12H16N6O2S/c1-9(15-5-10-6-21(19,20)7-10)11-16-8-17-18(11)12-13-3-2-4-14-12/h2-4,8-10,15H,5-7H2,1H3
InChIKeyVCLQVDZCSVAHTK-UHFFFAOYSA-N
MW308.37 g/mol
LogP-0.25
Rot. Bonds5

About N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine

N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 146204854) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID146204854
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC NameN-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1CS(=O)(=O)C1)c1ncnn1-c1ncccn1
InChIInChI=1S/C12H16N6O2S/c1-9(15-5-10-6-21(19,20)7-10)11-16-8-17-18(11)12-13-3-2-4-14-12/h2-4,8-10,15H,5-7H2,1H3
InChIKeyVCLQVDZCSVAHTK-UHFFFAOYSA-N
XLogP-0.25
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 146204854) is N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine is CC(NCC1CS(=O)(=O)C1)c1ncnn1-c1ncccn1.
What is the InChIKey of N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is VCLQVDZCSVAHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-9(15-5-10-6-21(19,20)7-10)11-16-8-17-18(11)12-13-3-2-4-14-12/h2-4,8-10,15H,5-7H2,1H3.
What are the key properties of N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 308.37 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 146204854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).