2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride

C6H11ClN4S — CID 142638721

IUPAC2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride
SMILESCCC(C(N)=S)n1cncn1.Cl
InChIInChI=1S/C6H10N4S.ClH/c1-2-5(6(7)11)10-4-8-3-9-10;/h3-5H,2H2,1H3,(H2,7,11);1H
InChIKeyZRXLYRBZIRXUNK-UHFFFAOYSA-N
MW206.70 g/mol
LogP0.94
Rot. Bonds3

About 2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride

2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride (PubChem CID 142638721) has the molecular formula C6H11ClN4S and a molecular weight of 206.70 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride
PubChem CID142638721
Molecular FormulaC6H11ClN4S
Molecular Weight206.70 g/mol
Exact Mass206.04
IUPAC Name2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride
SMILESCCC(C(N)=S)n1cncn1.Cl
InChIInChI=1S/C6H10N4S.ClH/c1-2-5(6(7)11)10-4-8-3-9-10;/h3-5H,2H2,1H3,(H2,7,11);1H
InChIKeyZRXLYRBZIRXUNK-UHFFFAOYSA-N
XLogP0.94
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.70
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride?
The IUPAC name of 2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride (CID 142638721) is 2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride is CCC(C(N)=S)n1cncn1.Cl.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride?
The InChIKey is ZRXLYRBZIRXUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4S.ClH/c1-2-5(6(7)11)10-4-8-3-9-10;/h3-5H,2H2,1H3,(H2,7,11);1H.
What are the key properties of 2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride?
2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride has a molecular weight of 206.70 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride is sourced from PubChem (CID 142638721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).