2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

C8H9ClN6S — CID 62865453

IUPAC2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCC(C)Sc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C8H9ClN6S/c1-5(2)16-8-13-6(9)12-7(14-8)15-4-10-3-11-15/h3-5H,1-2H3
InChIKeyXZOHCUKNDWQDET-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.61
Rot. Bonds3

About 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (PubChem CID 62865453) has the molecular formula C8H9ClN6S and a molecular weight of 256.72 g/mol. Its IUPAC name is 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
PubChem CID62865453
Molecular FormulaC8H9ClN6S
Molecular Weight256.72 g/mol
Exact Mass256.03
IUPAC Name2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCC(C)Sc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C8H9ClN6S/c1-5(2)16-8-13-6(9)12-7(14-8)15-4-10-3-11-15/h3-5H,1-2H3
InChIKeyXZOHCUKNDWQDET-UHFFFAOYSA-N
XLogP1.61
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine 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 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (CID 62865453) is 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is CC(C)Sc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The InChIKey is XZOHCUKNDWQDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN6S/c1-5(2)16-8-13-6(9)12-7(14-8)15-4-10-3-11-15/h3-5H,1-2H3.
What are the key properties of 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine has a molecular weight of 256.72 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 62865453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).