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

C14H14N4S — CID 699679

IUPAC2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C14H14N4S/c1-10-8-11(2)18-13(15-10)16-14(17-18)19-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyCVADWGBJCPOJPF-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.03
Rot. Bonds3

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

2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 699679) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID699679
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C14H14N4S/c1-10-8-11(2)18-13(15-10)16-14(17-18)19-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyCVADWGBJCPOJPF-UHFFFAOYSA-N
XLogP3.03
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-Dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine
CID 737207
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-(Benzylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 14155083
5-Methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2295889
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
2,5,7-Trimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 617052
2-Benzylsulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 625007
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2457762
N-(3,5-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587228

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 699679) is 2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCc3ccccc3)nc2n1.
What is the InChIKey of 2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CVADWGBJCPOJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-10-8-11(2)18-13(15-10)16-14(17-18)19-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 270.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 699679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).