3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine

C9H12N4S — CID 716713

IUPAC3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCCSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C9H12N4S/c1-4-14-9-12-11-8-10-6(2)5-7(3)13(8)9/h5H,4H2,1-3H3
InChIKeyYXHALVBJWNUMJN-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.85
Rot. Bonds2

About 3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine

3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 716713) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID716713
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCCSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C9H12N4S/c1-4-14-9-12-11-8-10-6(2)5-7(3)13(8)9/h5H,4H2,1-3H3
InChIKeyYXHALVBJWNUMJN-UHFFFAOYSA-N
XLogP1.85
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-Dimethyltetrazolo(1,5-a)pyrimidine
CID 229014
2-[(5-Butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 4231181
2-[(5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanol
CID 1905158
5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
CID 1971110
4,6-Dimethyl-2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145181
3-Butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
CID 650122
Methyl [(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 713782
Ethyl [(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 714429
5,7-Dimethyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818173
Acetonitrile, (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-
CID 2057157
5,7-Dimethyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 706602
[(5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile
CID 1588015

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 716713) is 3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is CCSc1nnc2nc(C)cc(C)n12.
What is the InChIKey of 3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is YXHALVBJWNUMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-4-14-9-12-11-8-10-6(2)5-7(3)13(8)9/h5H,4H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 208.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 716713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).