3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide

C7H15BrN3OS- — CID 45108830

IUPAC3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide
SMILESCSC1=NCN(CCCO)CN1.[Br-]
InChIInChI=1S/C7H15N3OS.BrH/c1-12-7-8-5-10(6-9-7)3-2-4-11;/h11H,2-6H2,1H3,(H,8,9);1H/p-1
InChIKeyJSFNZXJGEIRXOP-UHFFFAOYSA-M
MW269.19 g/mol
LogP-3.09
Rot. Bonds3

About 3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide

3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide (PubChem CID 45108830) has the molecular formula C7H15BrN3OS- and a molecular weight of 269.19 g/mol. Its IUPAC name is 3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide.

Molecular Properties

Compound Name3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide
PubChem CID45108830
Molecular FormulaC7H15BrN3OS-
Molecular Weight269.19 g/mol
Exact Mass268.01
IUPAC Name3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide
SMILESCSC1=NCN(CCCO)CN1.[Br-]
InChIInChI=1S/C7H15N3OS.BrH/c1-12-7-8-5-10(6-9-7)3-2-4-11;/h11H,2-6H2,1H3,(H,8,9);1H/p-1
InChIKeyJSFNZXJGEIRXOP-UHFFFAOYSA-M
XLogP-3.09
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 5-3.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide?
The IUPAC name of 3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide (CID 45108830) is 3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide.
What is the SMILES notation for 3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide?
The canonical SMILES for 3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide is CSC1=NCN(CCCO)CN1.[Br-].
What is the InChIKey of 3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide?
The InChIKey is JSFNZXJGEIRXOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N3OS.BrH/c1-12-7-8-5-10(6-9-7)3-2-4-11;/h11H,2-6H2,1H3,(H,8,9);1H/p-1.
What are the key properties of 3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide?
3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide has a molecular weight of 269.19 g/mol, XLogP of -3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)propan-1-ol bromide is sourced from PubChem (CID 45108830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).