2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole

C12H14N6OS2 — CID 52729567

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
SMILESCCOc1nnc(CSc2nc3nc(C)cc(C)n3n2)s1
InChIInChI=1S/C12H14N6OS2/c1-4-19-12-16-15-9(21-12)6-20-11-14-10-13-7(2)5-8(3)18(10)17-11/h5H,4,6H2,1-3H3
InChIKeyRAXRUBXWSVOWMP-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.28
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole (PubChem CID 52729567) has the molecular formula C12H14N6OS2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
PubChem CID52729567
Molecular FormulaC12H14N6OS2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
SMILESCCOc1nnc(CSc2nc3nc(C)cc(C)n3n2)s1
InChIInChI=1S/C12H14N6OS2/c1-4-19-12-16-15-9(21-12)6-20-11-14-10-13-7(2)5-8(3)18(10)17-11/h5H,4,6H2,1-3H3
InChIKeyRAXRUBXWSVOWMP-UHFFFAOYSA-N
XLogP2.28
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33269877
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
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
ethyl N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]carbamate
CID 2438209
5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915233
2-[(2R)-butan-2-yl]sulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 1018090
methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 2587145
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55339139
2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2587004
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 60558503

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole (CID 52729567) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole is CCOc1nnc(CSc2nc3nc(C)cc(C)n3n2)s1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole?
The InChIKey is RAXRUBXWSVOWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS2/c1-4-19-12-16-15-9(21-12)6-20-11-14-10-13-7(2)5-8(3)18(10)17-11/h5H,4,6H2,1-3H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole has a molecular weight of 322.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole is sourced from PubChem (CID 52729567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).