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

C11H21IN4S — CID 71758703

IUPAC3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide
SMILESCSc1nnc(CCCN)n1C1CCCC1.I
InChIInChI=1S/C11H20N4S.HI/c1-16-11-14-13-10(7-4-8-12)15(11)9-5-2-3-6-9;/h9H,2-8,12H2,1H3;1H
InChIKeyVAGKIRULHXYKQD-UHFFFAOYSA-N
MW368.29 g/mol
LogP2.62
Rot. Bonds5

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

3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide (PubChem CID 71758703) has the molecular formula C11H21IN4S and a molecular weight of 368.29 g/mol. Its IUPAC name is 3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide.

Molecular Properties

Compound Name3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide
PubChem CID71758703
Molecular FormulaC11H21IN4S
Molecular Weight368.29 g/mol
Exact Mass368.05
IUPAC Name3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide
SMILESCSc1nnc(CCCN)n1C1CCCC1.I
InChIInChI=1S/C11H20N4S.HI/c1-16-11-14-13-10(7-4-8-12)15(11)9-5-2-3-6-9;/h9H,2-8,12H2,1H3;1H
InChIKeyVAGKIRULHXYKQD-UHFFFAOYSA-N
XLogP2.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 52.62
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-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide?
The IUPAC name of 3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide (CID 71758703) is 3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide.
What is the SMILES notation for 3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide?
The canonical SMILES for 3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide is CSc1nnc(CCCN)n1C1CCCC1.I.
What is the InChIKey of 3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide?
The InChIKey is VAGKIRULHXYKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S.HI/c1-16-11-14-13-10(7-4-8-12)15(11)9-5-2-3-6-9;/h9H,2-8,12H2,1H3;1H.
What are the key properties of 3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide?
3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide has a molecular weight of 368.29 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine;hydroiodide is sourced from PubChem (CID 71758703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).