5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C13H13N5S — CID 12915206

IUPAC5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3ccncc3)nc2n1
InChIInChI=1S/C13H13N5S/c1-9-7-10(2)18-12(15-9)16-13(17-18)19-8-11-3-5-14-6-4-11/h3-7H,8H2,1-2H3
InChIKeyKZQUXBKTLRYHCA-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.43
Rot. Bonds3

About 5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 12915206) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID12915206
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3ccncc3)nc2n1
InChIInChI=1S/C13H13N5S/c1-9-7-10(2)18-12(15-9)16-13(17-18)19-8-11-3-5-14-6-4-11/h3-7H,8H2,1-2H3
InChIKeyKZQUXBKTLRYHCA-UHFFFAOYSA-N
XLogP2.43
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 2587145
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2,5-dimethyl-1,3-oxazole
CID 122154287
2-benzylsulfanyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2766508
2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 19757484
(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride
CID 45262126
5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline
CID 38866319
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476195
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 60558503
5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915233
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
CID 52729567
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 4821294

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 12915206) is 5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCc3ccncc3)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KZQUXBKTLRYHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-9-7-10(2)18-12(15-9)16-13(17-18)19-8-11-3-5-14-6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 271.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 12915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).