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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Related Compounds

N-[(1,1-dioxothietan-3-yl)methyl]-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 146204854
N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 135185533
3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 155434458
3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane
CID 162169965
N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide
CID 171409555
1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409481
3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
CID 146189771
1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409319
1-(5-cyclopropyl-1,2-oxazol-4-yl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222058
1-(2,5-dichloro-4-ethoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409289
6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine
CID 166568069
1-(2-chloro-4,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409507

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).