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

C14H22N4O2S — CID 8889948

IUPAC3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESC[C@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H22N4O2S/c1-10(12(19)17-8-4-2-3-5-9-17)21-14-16-15-13(20)18(14)11-6-7-11/h10-11H,2-9H2,1H3,(H,15,20)/t10-/m0/s1
InChIKeyJUTQOSWQZRJUBS-JTQLQIEISA-N
MW310.42 g/mol
LogP1.79
Rot. Bonds4

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

3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 8889948) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID8889948
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESC[C@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H22N4O2S/c1-10(12(19)17-8-4-2-3-5-9-17)21-14-16-15-13(20)18(14)11-6-7-11/h10-11H,2-9H2,1H3,(H,15,20)/t10-/m0/s1
InChIKeyJUTQOSWQZRJUBS-JTQLQIEISA-N
XLogP1.79
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 8889948) is 3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is C[C@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)N1CCCCCC1.
What is the InChIKey of 3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is JUTQOSWQZRJUBS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-10(12(19)17-8-4-2-3-5-9-17)21-14-16-15-13(20)18(14)11-6-7-11/h10-11H,2-9H2,1H3,(H,15,20)/t10-/m0/s1.
What are the key properties of 3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8889948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).