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

C16H22N6OS2 — CID 3227084

IUPAC1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CCCCN1C(=O)CSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C16H22N6OS2/c1-12-6-3-4-9-22(12)14(23)11-25-16-20-19-13(21(16)2)10-24-15-17-7-5-8-18-15/h5,7-8,12H,3-4,6,9-11H2,1-2H3
InChIKeyFMZRVCMDDJCRQK-UHFFFAOYSA-N
MW378.53 g/mol
LogP2.39
Rot. Bonds6

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

1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3227084) has the molecular formula C16H22N6OS2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3227084
Molecular FormulaC16H22N6OS2
Molecular Weight378.53 g/mol
Exact Mass378.13
IUPAC Name1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CCCCN1C(=O)CSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C16H22N6OS2/c1-12-6-3-4-9-22(12)14(23)11-25-16-20-19-13(21(16)2)10-24-15-17-7-5-8-18-15/h5,7-8,12H,3-4,6,9-11H2,1-2H3
InChIKeyFMZRVCMDDJCRQK-UHFFFAOYSA-N
XLogP2.39
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3227084) is 1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC1CCCCN1C(=O)CSc1nnc(CSc2ncccn2)n1C.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FMZRVCMDDJCRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS2/c1-12-6-3-4-9-22(12)14(23)11-25-16-20-19-13(21(16)2)10-24-15-17-7-5-8-18-15/h5,7-8,12H,3-4,6,9-11H2,1-2H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 378.53 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3227084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).