2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine

C12H17N5S2 — CID 2145180

IUPAC2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCCSc1nnc(CSc2nc(C)cc(C)n2)n1C
InChIInChI=1S/C12H17N5S2/c1-5-18-12-16-15-10(17(12)4)7-19-11-13-8(2)6-9(3)14-11/h6H,5,7H2,1-4H3
InChIKeyLKCVEKUPPDVUHC-UHFFFAOYSA-N
MW295.44 g/mol
LogP2.63
Rot. Bonds5

About 2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine

2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 2145180) has the molecular formula C12H17N5S2 and a molecular weight of 295.44 g/mol. Its IUPAC name is 2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID2145180
Molecular FormulaC12H17N5S2
Molecular Weight295.44 g/mol
Exact Mass295.09
IUPAC Name2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCCSc1nnc(CSc2nc(C)cc(C)n2)n1C
InChIInChI=1S/C12H17N5S2/c1-5-18-12-16-15-10(17(12)4)7-19-11-13-8(2)6-9(3)14-11/h6H,5,7H2,1-4H3
InChIKeyLKCVEKUPPDVUHC-UHFFFAOYSA-N
XLogP2.63
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-Butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 4231181
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
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
5,7-Dimethyl-2-[(2-methyl-2-propen-1-yl)thio][1,2,4]triazolo[1,5-a]pyrimidine
CID 2146826
5-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-N-methyl-1,3,4-thiadiazol-2-amine
CID 2952996
5,7-Dimethyl-3-(propylsulfanyl)[1,2,4]triazolo[4,3-a]pyrimidine
CID 2967964
5,7-Dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
CID 2998712
2-[[5-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3146090

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine (CID 2145180) is 2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine is CCSc1nnc(CSc2nc(C)cc(C)n2)n1C.
What is the InChIKey of 2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is LKCVEKUPPDVUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S2/c1-5-18-12-16-15-10(17(12)4)7-19-11-13-8(2)6-9(3)14-11/h6H,5,7H2,1-4H3.
What are the key properties of 2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine?
2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 295.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 2145180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).