3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride

C6H13ClN4S — CID 86262381

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
SMILESCl.Cn1cnnc1SCCCN
InChIInChI=1S/C6H12N4S.ClH/c1-10-5-8-9-6(10)11-4-2-3-7;/h5H,2-4,7H2,1H3;1H
InChIKeyUALAPABMOBITER-UHFFFAOYSA-N
MW208.72 g/mol
LogP0.68
Rot. Bonds4

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride (PubChem CID 86262381) has the molecular formula C6H13ClN4S and a molecular weight of 208.72 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
PubChem CID86262381
Molecular FormulaC6H13ClN4S
Molecular Weight208.72 g/mol
Exact Mass208.05
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
SMILESCl.Cn1cnnc1SCCCN
InChIInChI=1S/C6H12N4S.ClH/c1-10-5-8-9-6(10)11-4-2-3-7;/h5H,2-4,7H2,1H3;1H
InChIKeyUALAPABMOBITER-UHFFFAOYSA-N
XLogP0.68
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.72
LogP ≤ 50.68
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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Related Compounds

3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 131206964
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine
CID 106808273
2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 65248710
2-amino-2-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 64807439
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine
CID 62578296
1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
CID 141181346
2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 43530547
2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 79175697
N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 77062438
3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride
CID 86262548
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 43413515

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride (CID 86262381) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride is Cl.Cn1cnnc1SCCCN.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?
The InChIKey is UALAPABMOBITER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S.ClH/c1-10-5-8-9-6(10)11-4-2-3-7;/h5H,2-4,7H2,1H3;1H.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride has a molecular weight of 208.72 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 86262381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).