3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine

C8H14N4S — CID 28915769

IUPAC3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine
SMILESCc1nnc(SCCCN)nc1C
InChIInChI=1S/C8H14N4S/c1-6-7(2)11-12-8(10-6)13-5-3-4-9/h3-5,9H2,1-2H3
InChIKeyMNJYLWBHMSHHQH-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.93
Rot. Bonds4

About 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine

3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine (PubChem CID 28915769) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine
PubChem CID28915769
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine
SMILESCc1nnc(SCCCN)nc1C
InChIInChI=1S/C8H14N4S/c1-6-7(2)11-12-8(10-6)13-5-3-4-9/h3-5,9H2,1-2H3
InChIKeyMNJYLWBHMSHHQH-UHFFFAOYSA-N
XLogP0.93
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine?
The IUPAC name of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine (CID 28915769) is 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine is Cc1nnc(SCCCN)nc1C.
What is the InChIKey of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine?
The InChIKey is MNJYLWBHMSHHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-6-7(2)11-12-8(10-6)13-5-3-4-9/h3-5,9H2,1-2H3.
What are the key properties of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine?
3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine has a molecular weight of 198.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 28915769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).