2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C14H14N4O3S — CID 2766512

IUPAC2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(C)nc2nc(S(=O)(=O)Cc3ccccc3)nn12
InChIInChI=1S/C14H14N4O3S/c1-10-8-12(21-2)18-13(15-10)16-14(17-18)22(19,20)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyCHZCXJOCNUAHGE-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.42
Rot. Bonds4

About 2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2766512) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2766512
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(C)nc2nc(S(=O)(=O)Cc3ccccc3)nn12
InChIInChI=1S/C14H14N4O3S/c1-10-8-12(21-2)18-13(15-10)16-14(17-18)22(19,20)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyCHZCXJOCNUAHGE-UHFFFAOYSA-N
XLogP1.42
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2766512) is 2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(C)nc2nc(S(=O)(=O)Cc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CHZCXJOCNUAHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-10-8-12(21-2)18-13(15-10)16-14(17-18)22(19,20)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of 2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 318.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2766512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).