1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C14H24N4O2S — CID 78814883

IUPAC1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1cnnc1SCC(=O)N1CCCCCCC1
InChIInChI=1S/C14H24N4O2S/c1-20-10-9-18-12-15-16-14(18)21-11-13(19)17-7-5-3-2-4-6-8-17/h12H,2-11H2,1H3
InChIKeyJZTHXUXAZHWEQD-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.81
Rot. Bonds6

About 1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 78814883) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID78814883
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1cnnc1SCC(=O)N1CCCCCCC1
InChIInChI=1S/C14H24N4O2S/c1-20-10-9-18-12-15-16-14(18)21-11-13(19)17-7-5-3-2-4-6-8-17/h12H,2-11H2,1H3
InChIKeyJZTHXUXAZHWEQD-UHFFFAOYSA-N
XLogP1.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
1-(4-benzylpiperidin-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759752
2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3212470
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759386
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 126221799
2-[[4-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23913576
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2621595
2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 654788
1-(2-ethylpiperidin-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78759737
1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112774508
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33303357
5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 86921460

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 78814883) is 1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCn1cnnc1SCC(=O)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JZTHXUXAZHWEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-20-10-9-18-12-15-16-14(18)21-11-13(19)17-7-5-3-2-4-6-8-17/h12H,2-11H2,1H3.
What are the key properties of 1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 312.44 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 78814883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).