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

C16H22N6OS2 — CID 1429106

IUPAC1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C16H22N6OS2/c1-21-13(11-24-15-17-7-6-8-18-15)19-20-16(21)25-12-14(23)22-9-4-2-3-5-10-22/h6-8H,2-5,9-12H2,1H3
InChIKeyOVIHNJSDRRDKCV-UHFFFAOYSA-N
MW378.53 g/mol
LogP2.39
Rot. Bonds6

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

1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1429106) has the molecular formula C16H22N6OS2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1429106
Molecular FormulaC16H22N6OS2
Molecular Weight378.53 g/mol
Exact Mass378.13
IUPAC Name1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C16H22N6OS2/c1-21-13(11-24-15-17-7-6-8-18-15)19-20-16(21)25-12-14(23)22-9-4-2-3-5-10-22/h6-8H,2-5,9-12H2,1H3
InChIKeyOVIHNJSDRRDKCV-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-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1429106) is 1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is OVIHNJSDRRDKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS2/c1-21-13(11-24-15-17-7-6-8-18-15)19-20-16(21)25-12-14(23)22-9-4-2-3-5-10-22/h6-8H,2-5,9-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(azepan-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-(azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1429106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).