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

C16H22N6OS2 — CID 1429079

IUPAC2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C16H22N6OS2/c1-2-22-13(11-24-15-17-7-6-8-18-15)19-20-16(22)25-12-14(23)21-9-4-3-5-10-21/h6-8H,2-5,9-12H2,1H3
InChIKeyNCDHGRBLFWCOKM-UHFFFAOYSA-N
MW378.53 g/mol
LogP2.48
Rot. Bonds7

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

2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1429079) has the molecular formula C16H22N6OS2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID1429079
Molecular FormulaC16H22N6OS2
Molecular Weight378.53 g/mol
Exact Mass378.13
IUPAC Name2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C16H22N6OS2/c1-2-22-13(11-24-15-17-7-6-8-18-15)19-20-16(22)25-12-14(23)21-9-4-3-5-10-21/h6-8H,2-5,9-12H2,1H3
InChIKeyNCDHGRBLFWCOKM-UHFFFAOYSA-N
XLogP2.48
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 1429079) is 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is CCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is NCDHGRBLFWCOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS2/c1-2-22-13(11-24-15-17-7-6-8-18-15)19-20-16(22)25-12-14(23)21-9-4-3-5-10-21/h6-8H,2-5,9-12H2,1H3.
What are the key properties of 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 378.53 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1429079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).