1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C13H20N4OS — CID 18134336

IUPAC1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(C2CC2)n1)N1CCCCCC1
InChIInChI=1S/C13H20N4OS/c18-11(17-7-3-1-2-4-8-17)9-19-13-14-12(15-16-13)10-5-6-10/h10H,1-9H2,(H,14,15,16)
InChIKeySKOUQAPUJJXSMT-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.18
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 18134336) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID18134336
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(C2CC2)n1)N1CCCCCC1
InChIInChI=1S/C13H20N4OS/c18-11(17-7-3-1-2-4-8-17)9-19-13-14-12(15-16-13)10-5-6-10/h10H,1-9H2,(H,14,15,16)
InChIKeySKOUQAPUJJXSMT-UHFFFAOYSA-N
XLogP2.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.18
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-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 18134336) is 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(C2CC2)n1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is SKOUQAPUJJXSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c18-11(17-7-3-1-2-4-8-17)9-19-13-14-12(15-16-13)10-5-6-10/h10H,1-9H2,(H,14,15,16).
What are the key properties of 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 280.40 g/mol, XLogP of 2.18, 4 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-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 18134336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).