1,3,5-triazin-2-ylmethanethiol

C4H5N3S — CID 57116624

IUPAC1,3,5-triazin-2-ylmethanethiol
SMILESSCc1ncncn1
InChIInChI=1S/C4H5N3S/c8-1-4-6-2-5-3-7-4/h2-3,8H,1H2
InChIKeyPAIKDJNQTKHREZ-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.30
Rot. Bonds1

About 1,3,5-triazin-2-ylmethanethiol

1,3,5-triazin-2-ylmethanethiol (PubChem CID 57116624) has the molecular formula C4H5N3S and a molecular weight of 127.17 g/mol. Its IUPAC name is 1,3,5-triazin-2-ylmethanethiol.

Molecular Properties

Compound Name1,3,5-triazin-2-ylmethanethiol
PubChem CID57116624
Molecular FormulaC4H5N3S
Molecular Weight127.17 g/mol
Exact Mass127.02
IUPAC Name1,3,5-triazin-2-ylmethanethiol
SMILESSCc1ncncn1
InChIInChI=1S/C4H5N3S/c8-1-4-6-2-5-3-7-4/h2-3,8H,1H2
InChIKeyPAIKDJNQTKHREZ-UHFFFAOYSA-N
XLogP0.30
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.30
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 1,3,5-triazin-2-ylmethanethiol?
The IUPAC name of 1,3,5-triazin-2-ylmethanethiol (CID 57116624) is 1,3,5-triazin-2-ylmethanethiol.
What is the SMILES notation for 1,3,5-triazin-2-ylmethanethiol?
The canonical SMILES for 1,3,5-triazin-2-ylmethanethiol is SCc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-ylmethanethiol?
The InChIKey is PAIKDJNQTKHREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c8-1-4-6-2-5-3-7-4/h2-3,8H,1H2.
What are the key properties of 1,3,5-triazin-2-ylmethanethiol?
1,3,5-triazin-2-ylmethanethiol has a molecular weight of 127.17 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-ylmethanethiol is sourced from PubChem (CID 57116624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).