1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C16H21N5OS2 — CID 652604

IUPAC1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(CSc2ncccn2)n1C1CCCCC1
InChIInChI=1S/C16H21N5OS2/c1-12(22)10-24-16-20-19-14(11-23-15-17-8-5-9-18-15)21(16)13-6-3-2-4-7-13/h5,8-9,13H,2-4,6-7,10-11H2,1H3
InChIKeyOCDSKWZMQVIZEY-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.55
Rot. Bonds7

About 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 652604) has the molecular formula C16H21N5OS2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID652604
Molecular FormulaC16H21N5OS2
Molecular Weight363.51 g/mol
Exact Mass363.12
IUPAC Name1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(CSc2ncccn2)n1C1CCCCC1
InChIInChI=1S/C16H21N5OS2/c1-12(22)10-24-16-20-19-14(11-23-15-17-8-5-9-18-15)21(16)13-6-3-2-4-7-13/h5,8-9,13H,2-4,6-7,10-11H2,1H3
InChIKeyOCDSKWZMQVIZEY-UHFFFAOYSA-N
XLogP3.55
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 652604) is 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(CSc2ncccn2)n1C1CCCCC1.
What is the InChIKey of 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is OCDSKWZMQVIZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS2/c1-12(22)10-24-16-20-19-14(11-23-15-17-8-5-9-18-15)21(16)13-6-3-2-4-7-13/h5,8-9,13H,2-4,6-7,10-11H2,1H3.
What are the key properties of 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 363.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 652604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).