2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol

C15H22N6OS — CID 31075607

IUPAC2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
SMILESCSc1nccc(N2CCC[C@H](Cn3cc(CCO)nn3)C2)n1
InChIInChI=1S/C15H22N6OS/c1-23-15-16-6-4-14(17-15)20-7-2-3-12(9-20)10-21-11-13(5-8-22)18-19-21/h4,6,11-12,22H,2-3,5,7-10H2,1H3/t12-/m0/s1
InChIKeyHHBLWWLNVOPZRY-LBPRGKRZSA-N
MW334.45 g/mol
LogP1.24
Rot. Bonds6

About 2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol

2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol (PubChem CID 31075607) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
PubChem CID31075607
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
SMILESCSc1nccc(N2CCC[C@H](Cn3cc(CCO)nn3)C2)n1
InChIInChI=1S/C15H22N6OS/c1-23-15-16-6-4-14(17-15)20-7-2-3-12(9-20)10-21-11-13(5-8-22)18-19-21/h4,6,11-12,22H,2-3,5,7-10H2,1H3/t12-/m0/s1
InChIKeyHHBLWWLNVOPZRY-LBPRGKRZSA-N
XLogP1.24
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol (CID 31075607) is 2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol is CSc1nccc(N2CCC[C@H](Cn3cc(CCO)nn3)C2)n1.
What is the InChIKey of 2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol?
The InChIKey is HHBLWWLNVOPZRY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-23-15-16-6-4-14(17-15)20-7-2-3-12(9-20)10-21-11-13(5-8-22)18-19-21/h4,6,11-12,22H,2-3,5,7-10H2,1H3/t12-/m0/s1.
What are the key properties of 2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol?
2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol has a molecular weight of 334.45 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 31075607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).