2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C15H16N4S — CID 625007

IUPAC2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(SCc3ccccc3)nn2c(C)c1C
InChIInChI=1S/C15H16N4S/c1-10-11(2)16-14-17-15(18-19(14)12(10)3)20-9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3
InChIKeyADRZHDXRRHEBNS-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.34
Rot. Bonds3

About 2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 625007) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID625007
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(SCc3ccccc3)nn2c(C)c1C
InChIInChI=1S/C15H16N4S/c1-10-11(2)16-14-17-15(18-19(14)12(10)3)20-9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3
InChIKeyADRZHDXRRHEBNS-UHFFFAOYSA-N
XLogP3.34
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 975713
2-(Methylthio)-7-phenylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 2819177
2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
5-Methyl-2-(methylsulfanyl)-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1255801
2-Benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 699679
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2457762
2-[(3-Fluorobenzyl)thio]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 3305316
{[5,7-Dimethyl-6-(3-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio}acetic acid
CID 4079002
N-benzyl-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]propanamide
CID 4117175
3-(Ethylthio)-6-(p-tolyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217462
6-(4-Methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531404
N-benzyl-N,5,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 706075

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 625007) is 2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nc(SCc3ccccc3)nn2c(C)c1C.
What is the InChIKey of 2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ADRZHDXRRHEBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-10-11(2)16-14-17-15(18-19(14)12(10)3)20-9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 284.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 625007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).