2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C10H12N6OS2 — CID 2145074

IUPAC2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CSc2ncccn2)nnc1SCC(N)=O
InChIInChI=1S/C10H12N6OS2/c1-16-8(6-18-9-12-3-2-4-13-9)14-15-10(16)19-5-7(11)17/h2-4H,5-6H2,1H3,(H2,11,17)
InChIKeyBISCBODYZDNDFV-UHFFFAOYSA-N
MW296.38 g/mol
LogP0.47
Rot. Bonds6

About 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2145074) has the molecular formula C10H12N6OS2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2145074
Molecular FormulaC10H12N6OS2
Molecular Weight296.38 g/mol
Exact Mass296.05
IUPAC Name2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CSc2ncccn2)nnc1SCC(N)=O
InChIInChI=1S/C10H12N6OS2/c1-16-8(6-18-9-12-3-2-4-13-9)14-15-10(16)19-5-7(11)17/h2-4H,5-6H2,1H3,(H2,11,17)
InChIKeyBISCBODYZDNDFV-UHFFFAOYSA-N
XLogP0.47
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-{[4-(prop-2-en-1-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938550
2-[(5-Ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145071
2-[(4-Methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145072
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-acetamide
CID 648658
1-(4-Methyl-piperidin-1-yl)-2-[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 649056
1-[4-Cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propan-2-one
CID 652604
2-[[4-Methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1429070
2-[(5-Butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145073
2-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 931770
N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1429068
N-(5-Methyl-[1,3,4]thiadiazol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-acetamide
CID 24793462
2-(2-pyrimidinylsulfanyl)-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 660581

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2145074) is 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CSc2ncccn2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BISCBODYZDNDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6OS2/c1-16-8(6-18-9-12-3-2-4-13-9)14-15-10(16)19-5-7(11)17/h2-4H,5-6H2,1H3,(H2,11,17).
What are the key properties of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 296.38 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2145074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).