1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C10H16N4OS — CID 973014

IUPAC1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCCCCC1
InChIInChI=1S/C10H16N4OS/c15-9(7-16-10-11-8-12-13-10)14-5-3-1-2-4-6-14/h8H,1-7H2,(H,11,12,13)
InChIKeyFNXNOJDVNQRAPO-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.30
Rot. Bonds3

About 1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 973014) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID973014
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCCCCC1
InChIInChI=1S/C10H16N4OS/c15-9(7-16-10-11-8-12-13-10)14-5-3-1-2-4-6-14/h8H,1-7H2,(H,11,12,13)
InChIKeyFNXNOJDVNQRAPO-UHFFFAOYSA-N
XLogP1.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 973014) is 1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is FNXNOJDVNQRAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c15-9(7-16-10-11-8-12-13-10)14-5-3-1-2-4-6-14/h8H,1-7H2,(H,11,12,13).
What are the key properties of 1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 240.33 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 973014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).