4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine

C6H5N5S — CID 91460554

IUPAC4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine
SMILESSn1ncnc1-c1ccncn1
InChIInChI=1S/C6H5N5S/c12-11-6(9-4-10-11)5-1-2-7-3-8-5/h1-4,12H
InChIKeyNHJUSBDOYFTFAM-UHFFFAOYSA-N
MW179.21 g/mol
LogP0.43
Rot. Bonds1

About 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine

4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine (PubChem CID 91460554) has the molecular formula C6H5N5S and a molecular weight of 179.21 g/mol. Its IUPAC name is 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine.

Molecular Properties

Compound Name4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine
PubChem CID91460554
Molecular FormulaC6H5N5S
Molecular Weight179.21 g/mol
Exact Mass179.03
IUPAC Name4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine
SMILESSn1ncnc1-c1ccncn1
InChIInChI=1S/C6H5N5S/c12-11-6(9-4-10-11)5-1-2-7-3-8-5/h1-4,12H
InChIKeyNHJUSBDOYFTFAM-UHFFFAOYSA-N
XLogP0.43
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine?
The IUPAC name of 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine (CID 91460554) is 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine.
What is the SMILES notation for 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine?
The canonical SMILES for 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine is Sn1ncnc1-c1ccncn1.
What is the InChIKey of 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine?
The InChIKey is NHJUSBDOYFTFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5S/c12-11-6(9-4-10-11)5-1-2-7-3-8-5/h1-4,12H.
What are the key properties of 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine?
4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine has a molecular weight of 179.21 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanyl-1,2,4-triazol-3-yl)pyrimidine is sourced from PubChem (CID 91460554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).