3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol

C5H10N4S — CID 57160675

IUPAC3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol
SMILESNCCC(S)c1ncn[nH]1
InChIInChI=1S/C5H10N4S/c6-2-1-4(10)5-7-3-8-9-5/h3-4,10H,1-2,6H2,(H,7,8,9)
InChIKeyQGIBYIBHDYPKJX-UHFFFAOYSA-N
MW158.23 g/mol
LogP0.12
Rot. Bonds3

About 3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol

3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol (PubChem CID 57160675) has the molecular formula C5H10N4S and a molecular weight of 158.23 g/mol. Its IUPAC name is 3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol.

Molecular Properties

Compound Name3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol
PubChem CID57160675
Molecular FormulaC5H10N4S
Molecular Weight158.23 g/mol
Exact Mass158.06
IUPAC Name3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol
SMILESNCCC(S)c1ncn[nH]1
InChIInChI=1S/C5H10N4S/c6-2-1-4(10)5-7-3-8-9-5/h3-4,10H,1-2,6H2,(H,7,8,9)
InChIKeyQGIBYIBHDYPKJX-UHFFFAOYSA-N
XLogP0.12
TPSA67.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol?
The IUPAC name of 3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol (CID 57160675) is 3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol.
What is the SMILES notation for 3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol?
The canonical SMILES for 3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol is NCCC(S)c1ncn[nH]1.
What is the InChIKey of 3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol?
The InChIKey is QGIBYIBHDYPKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4S/c6-2-1-4(10)5-7-3-8-9-5/h3-4,10H,1-2,6H2,(H,7,8,9).
What are the key properties of 3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol?
3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol has a molecular weight of 158.23 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1H-1,2,4-triazol-5-yl)propane-1-thiol is sourced from PubChem (CID 57160675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).