5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C16H18N4O2S — CID 99843152

IUPAC5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(S(=O)(=O)CCCc3ccccc3)nc2n1
InChIInChI=1S/C16H18N4O2S/c1-12-11-13(2)20-15(17-12)18-16(19-20)23(21,22)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyMGLLGFPZHNNKTO-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.15
Rot. Bonds5

About 5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 99843152) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID99843152
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(S(=O)(=O)CCCc3ccccc3)nc2n1
InChIInChI=1S/C16H18N4O2S/c1-12-11-13(2)20-15(17-12)18-16(19-20)23(21,22)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyMGLLGFPZHNNKTO-UHFFFAOYSA-N
XLogP2.15
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 99843152) is 5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(S(=O)(=O)CCCc3ccccc3)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MGLLGFPZHNNKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-12-11-13(2)20-15(17-12)18-16(19-20)23(21,22)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 330.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(3-phenylpropylsulfonyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 99843152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).