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

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

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Launch Full Analysis

Related Compounds

3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889954
3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9346460
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 76975693
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 17416630
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 62884219
3-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7455760
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8889951
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676
N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 40749440
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8889934
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 9347127
1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
CID 18091319

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).