1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine

C12H16N6S — CID 146204853

IUPAC1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine
SMILESCC(NCC1CSC1)c1ncnn1-c1ncccn1
InChIInChI=1S/C12H16N6S/c1-9(15-5-10-6-19-7-10)11-16-8-17-18(11)12-13-3-2-4-14-12/h2-4,8-10,15H,5-7H2,1H3
InChIKeyRMHAIDGHMOZHNK-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.07
Rot. Bonds5

About 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine

1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine (PubChem CID 146204853) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine
PubChem CID146204853
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine
SMILESCC(NCC1CSC1)c1ncnn1-c1ncccn1
InChIInChI=1S/C12H16N6S/c1-9(15-5-10-6-19-7-10)11-16-8-17-18(11)12-13-3-2-4-14-12/h2-4,8-10,15H,5-7H2,1H3
InChIKeyRMHAIDGHMOZHNK-UHFFFAOYSA-N
XLogP1.07
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine (CID 146204853) is 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine is CC(NCC1CSC1)c1ncnn1-c1ncccn1.
What is the InChIKey of 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine?
The InChIKey is RMHAIDGHMOZHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-9(15-5-10-6-19-7-10)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 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine?
1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine has a molecular weight of 276.37 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)-N-(thietan-3-ylmethyl)ethanamine is sourced from PubChem (CID 146204853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).