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

C14H21N5S2 — CID 4231181

IUPAC2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCCC(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1C
InChIInChI=1S/C14H21N5S2/c1-6-11(4)21-14-18-17-12(19(14)5)8-20-13-15-9(2)7-10(3)16-13/h7,11H,6,8H2,1-5H3
InChIKeyVJBTVBOVZJEGRH-UHFFFAOYSA-N
MW323.49 g/mol
LogP3.40
Rot. Bonds6

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

2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 4231181) has the molecular formula C14H21N5S2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID4231181
Molecular FormulaC14H21N5S2
Molecular Weight323.49 g/mol
Exact Mass323.12
IUPAC Name2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCCC(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1C
InChIInChI=1S/C14H21N5S2/c1-6-11(4)21-14-18-17-12(19(14)5)8-20-13-15-9(2)7-10(3)16-13/h7,11H,6,8H2,1-5H3
InChIKeyVJBTVBOVZJEGRH-UHFFFAOYSA-N
XLogP3.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine with MolForge

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Related Compounds

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
2-(Allylsulfanyl)-5,7-dimethyl[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
2-(Ethylthio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 713783

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine (CID 4231181) is 2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine is CCC(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1C.
What is the InChIKey of 2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is VJBTVBOVZJEGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S2/c1-6-11(4)21-14-18-17-12(19(14)5)8-20-13-15-9(2)7-10(3)16-13/h7,11H,6,8H2,1-5H3.
What are the key properties of 2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine?
2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 323.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 4231181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).