4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine

C12H17ClN4S — CID 147085250

IUPAC4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine
SMILESCCCCC(C)c1cnn2c(Cl)nc(SC)nc12
InChIInChI=1S/C12H17ClN4S/c1-4-5-6-8(2)9-7-14-17-10(9)15-12(18-3)16-11(17)13/h7-8H,4-6H2,1-3H3
InChIKeyBHSAWEXWGNVLSW-UHFFFAOYSA-N
MW284.82 g/mol
LogP3.79
Rot. Bonds5

About 4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine

4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine (PubChem CID 147085250) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is 4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine.

Molecular Properties

Compound Name4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine
PubChem CID147085250
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC Name4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine
SMILESCCCCC(C)c1cnn2c(Cl)nc(SC)nc12
InChIInChI=1S/C12H17ClN4S/c1-4-5-6-8(2)9-7-14-17-10(9)15-12(18-3)16-11(17)13/h7-8H,4-6H2,1-3H3
InChIKeyBHSAWEXWGNVLSW-UHFFFAOYSA-N
XLogP3.79
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine?
The IUPAC name of 4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine (CID 147085250) is 4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine.
What is the SMILES notation for 4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine?
The canonical SMILES for 4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine is CCCCC(C)c1cnn2c(Cl)nc(SC)nc12.
What is the InChIKey of 4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine?
The InChIKey is BHSAWEXWGNVLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-4-5-6-8(2)9-7-14-17-10(9)15-12(18-3)16-11(17)13/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine?
4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine has a molecular weight of 284.82 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine is sourced from PubChem (CID 147085250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).