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

C15H20N6OS2 — CID 649717

IUPAC2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C15H20N6OS2/c1-20-12(10-23-14-16-6-5-7-17-14)18-19-15(20)24-11-13(22)21-8-3-2-4-9-21/h5-7H,2-4,8-11H2,1H3
InChIKeyQCQZJKMOGZHGEX-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.00
Rot. Bonds6

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

2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 649717) has the molecular formula C15H20N6OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID649717
Molecular FormulaC15H20N6OS2
Molecular Weight364.50 g/mol
Exact Mass364.11
IUPAC Name2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C15H20N6OS2/c1-20-12(10-23-14-16-6-5-7-17-14)18-19-15(20)24-11-13(22)21-8-3-2-4-9-21/h5-7H,2-4,8-11H2,1H3
InChIKeyQCQZJKMOGZHGEX-UHFFFAOYSA-N
XLogP2.00
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

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
1-Azepan-1-yl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-ethanone
CID 647378
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
N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1429068
1-(2,6-Dimethyl-piperidin-1-yl)-2-[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645198
2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1429102
2-[(5-butyl-4H-1,2,4-triazol-3-yl)thio]-N-2-pyrimidinylacetamide
CID 2171386
1-(2-Methyl-piperidin-1-yl)-2-[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 3227084

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 649717) is 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is QCQZJKMOGZHGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS2/c1-20-12(10-23-14-16-6-5-7-17-14)18-19-15(20)24-11-13(22)21-8-3-2-4-9-21/h5-7H,2-4,8-11H2,1H3.
What are the key properties of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 364.50 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 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]-1-piperidin-1-ylethanone is sourced from PubChem (CID 649717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).