1-(1,2,4-triazol-1-yl)butane-2-thiol

C6H11N3S — CID 57138668

IUPAC1-(1,2,4-triazol-1-yl)butane-2-thiol
SMILESCCC(S)Cn1cncn1
InChIInChI=1S/C6H11N3S/c1-2-6(10)3-9-5-7-4-8-9/h4-6,10H,2-3H2,1H3
InChIKeyGTIDLSRDKMFBCM-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.99
Rot. Bonds3

About 1-(1,2,4-triazol-1-yl)butane-2-thiol

1-(1,2,4-triazol-1-yl)butane-2-thiol (PubChem CID 57138668) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)butane-2-thiol.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)butane-2-thiol
PubChem CID57138668
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name1-(1,2,4-triazol-1-yl)butane-2-thiol
SMILESCCC(S)Cn1cncn1
InChIInChI=1S/C6H11N3S/c1-2-6(10)3-9-5-7-4-8-9/h4-6,10H,2-3H2,1H3
InChIKeyGTIDLSRDKMFBCM-UHFFFAOYSA-N
XLogP0.99
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)butane-2-thiol?
The IUPAC name of 1-(1,2,4-triazol-1-yl)butane-2-thiol (CID 57138668) is 1-(1,2,4-triazol-1-yl)butane-2-thiol.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)butane-2-thiol?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)butane-2-thiol is CCC(S)Cn1cncn1.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)butane-2-thiol?
The InChIKey is GTIDLSRDKMFBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-2-6(10)3-9-5-7-4-8-9/h4-6,10H,2-3H2,1H3.
What are the key properties of 1-(1,2,4-triazol-1-yl)butane-2-thiol?
1-(1,2,4-triazol-1-yl)butane-2-thiol has a molecular weight of 157.24 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-1-yl)butane-2-thiol is sourced from PubChem (CID 57138668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).