3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide

C10H21IN4S — CID 42893063

IUPAC3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide
SMILESCSc1nnc(CCCN)n1CC(C)C.I
InChIInChI=1S/C10H20N4S.HI/c1-8(2)7-14-9(5-4-6-11)12-13-10(14)15-3;/h8H,4-7,11H2,1-3H3;1H
InChIKeyINSHMIYLWLVUEU-UHFFFAOYSA-N
MW356.28 g/mol
LogP2.17
Rot. Bonds6

About 3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide

3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide (PubChem CID 42893063) has the molecular formula C10H21IN4S and a molecular weight of 356.28 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide
PubChem CID42893063
Molecular FormulaC10H21IN4S
Molecular Weight356.28 g/mol
Exact Mass356.05
IUPAC Name3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide
SMILESCSc1nnc(CCCN)n1CC(C)C.I
InChIInChI=1S/C10H20N4S.HI/c1-8(2)7-14-9(5-4-6-11)12-13-10(14)15-3;/h8H,4-7,11H2,1-3H3;1H
InChIKeyINSHMIYLWLVUEU-UHFFFAOYSA-N
XLogP2.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide?
The IUPAC name of 3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide (CID 42893063) is 3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide.
What is the SMILES notation for 3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide?
The canonical SMILES for 3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide is CSc1nnc(CCCN)n1CC(C)C.I.
What is the InChIKey of 3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide?
The InChIKey is INSHMIYLWLVUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S.HI/c1-8(2)7-14-9(5-4-6-11)12-13-10(14)15-3;/h8H,4-7,11H2,1-3H3;1H.
What are the key properties of 3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide?
3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide has a molecular weight of 356.28 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine;hydroiodide is sourced from PubChem (CID 42893063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).