2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C16H16N4S — CID 19757484

IUPAC2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CC2)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C16H16N4S/c1-11-9-14(13-7-8-13)20-15(17-11)18-16(19-20)21-10-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3
InChIKeyFGLNHVXXLVRAJK-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.60
Rot. Bonds4

About 2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 19757484) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID19757484
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CC2)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C16H16N4S/c1-11-9-14(13-7-8-13)20-15(17-11)18-16(19-20)21-10-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3
InChIKeyFGLNHVXXLVRAJK-UHFFFAOYSA-N
XLogP3.60
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 19757484) is 2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C2CC2)n2nc(SCc3ccccc3)nc2n1.
What is the InChIKey of 2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FGLNHVXXLVRAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-11-9-14(13-7-8-13)20-15(17-11)18-16(19-20)21-10-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3.
What are the key properties of 2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 296.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 19757484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).