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

C14H22N4OS — CID 18170061

IUPAC1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1n[nH]c(C2CC2)n1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H22N4OS/c1-10(13(19)18-8-4-2-3-5-9-18)20-14-15-12(16-17-14)11-6-7-11/h10-11H,2-9H2,1H3,(H,15,16,17)
InChIKeyRMSONCXTDKDWRL-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.57
Rot. Bonds4

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

1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 18170061) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID18170061
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1n[nH]c(C2CC2)n1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H22N4OS/c1-10(13(19)18-8-4-2-3-5-9-18)20-14-15-12(16-17-14)11-6-7-11/h10-11H,2-9H2,1H3,(H,15,16,17)
InChIKeyRMSONCXTDKDWRL-UHFFFAOYSA-N
XLogP2.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.57
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]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 18170061) is 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(Sc1n[nH]c(C2CC2)n1)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is RMSONCXTDKDWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-10(13(19)18-8-4-2-3-5-9-18)20-14-15-12(16-17-14)11-6-7-11/h10-11H,2-9H2,1H3,(H,15,16,17).
What are the key properties of 1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(azepan-1-yl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 294.42 g/mol, XLogP of 2.57, 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]propan-1-one is sourced from PubChem (CID 18170061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).