3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol

C12H19ClN4OS — CID 66136130

IUPAC3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1nc(Cl)nc(N2CCCCC2)n1
InChIInChI=1S/C12H19ClN4OS/c1-9(5-8-18)19-12-15-10(13)14-11(16-12)17-6-3-2-4-7-17/h9,18H,2-8H2,1H3
InChIKeyBTLXERIRUJWVPA-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.38
Rot. Bonds5

About 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol

3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol (PubChem CID 66136130) has the molecular formula C12H19ClN4OS and a molecular weight of 302.83 g/mol. Its IUPAC name is 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol
PubChem CID66136130
Molecular FormulaC12H19ClN4OS
Molecular Weight302.83 g/mol
Exact Mass302.10
IUPAC Name3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1nc(Cl)nc(N2CCCCC2)n1
InChIInChI=1S/C12H19ClN4OS/c1-9(5-8-18)19-12-15-10(13)14-11(16-12)17-6-3-2-4-7-17/h9,18H,2-8H2,1H3
InChIKeyBTLXERIRUJWVPA-UHFFFAOYSA-N
XLogP2.38
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol?
The IUPAC name of 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol (CID 66136130) is 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol?
The canonical SMILES for 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol is CC(CCO)Sc1nc(Cl)nc(N2CCCCC2)n1.
What is the InChIKey of 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol?
The InChIKey is BTLXERIRUJWVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4OS/c1-9(5-8-18)19-12-15-10(13)14-11(16-12)17-6-3-2-4-7-17/h9,18H,2-8H2,1H3.
What are the key properties of 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol?
3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol has a molecular weight of 302.83 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol is sourced from PubChem (CID 66136130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).