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

C9H11ClN6S — CID 55125379

IUPAC2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCCC(C)Sc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H11ClN6S/c1-3-6(2)17-9-14-7(10)13-8(15-9)16-5-11-4-12-16/h4-6H,3H2,1-2H3
InChIKeyKXBHXXKPCRJKIS-UHFFFAOYSA-N
MW270.75 g/mol
LogP2.00
Rot. Bonds4

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

2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (PubChem CID 55125379) has the molecular formula C9H11ClN6S and a molecular weight of 270.75 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
PubChem CID55125379
Molecular FormulaC9H11ClN6S
Molecular Weight270.75 g/mol
Exact Mass270.05
IUPAC Name2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCCC(C)Sc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H11ClN6S/c1-3-6(2)17-9-14-7(10)13-8(15-9)16-5-11-4-12-16/h4-6H,3H2,1-2H3
InChIKeyKXBHXXKPCRJKIS-UHFFFAOYSA-N
XLogP2.00
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.75
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (CID 55125379) is 2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is CCC(C)Sc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The InChIKey is KXBHXXKPCRJKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6S/c1-3-6(2)17-9-14-7(10)13-8(15-9)16-5-11-4-12-16/h4-6H,3H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine has a molecular weight of 270.75 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 55125379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).