2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C17H18N8S — CID 60558503

IUPAC2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3nnnn3-c3c(C)cccc3C)nc2n1
InChIInChI=1S/C17H18N8S/c1-10-6-5-7-11(2)15(10)25-14(20-22-23-25)9-26-17-19-16-18-12(3)8-13(4)24(16)21-17/h5-8H,9H2,1-4H3
InChIKeyBJLJMEXBEFYXMY-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.63
Rot. Bonds4

About 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 60558503) has the molecular formula C17H18N8S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID60558503
Molecular FormulaC17H18N8S
Molecular Weight366.45 g/mol
Exact Mass366.14
IUPAC Name2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3nnnn3-c3c(C)cccc3C)nc2n1
InChIInChI=1S/C17H18N8S/c1-10-6-5-7-11(2)15(10)25-14(20-22-23-25)9-26-17-19-16-18-12(3)8-13(4)24(16)21-17/h5-8H,9H2,1-4H3
InChIKeyBJLJMEXBEFYXMY-UHFFFAOYSA-N
XLogP2.63
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
[1-(2,6-dimethylphenyl)tetrazol-5-yl]methanamine
CID 62736812
N-(2,3-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587169
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2,5-dimethyl-1,3-oxazole
CID 122154287
5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 38079955
1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
CID 47068541
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 71696805
5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 16761890
N-(4,6-dimethylpyrimidin-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 15883017
methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 2587145
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
CID 52729567

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 60558503) is 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCc3nnnn3-c3c(C)cccc3C)nc2n1.
What is the InChIKey of 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BJLJMEXBEFYXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8S/c1-10-6-5-7-11(2)15(10)25-14(20-22-23-25)9-26-17-19-16-18-12(3)8-13(4)24(16)21-17/h5-8H,9H2,1-4H3.
What are the key properties of 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 366.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 60558503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).