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

C13H20N4O2S — CID 9346460

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)N1CCCCCC1
InChIInChI=1S/C13H20N4O2S/c18-11(16-7-3-1-2-4-8-16)9-20-13-15-14-12(19)17(13)10-5-6-10/h10H,1-9H2,(H,14,19)
InChIKeyIQOCOTVCCUEQOJ-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.40
Rot. Bonds4

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

3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 9346460) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID9346460
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)N1CCCCCC1
InChIInChI=1S/C13H20N4O2S/c18-11(16-7-3-1-2-4-8-16)9-20-13-15-14-12(19)17(13)10-5-6-10/h10H,1-9H2,(H,14,19)
InChIKeyIQOCOTVCCUEQOJ-UHFFFAOYSA-N
XLogP1.40
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883279
4-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 2814158
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676
4-cyclopropyl-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9346955
3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889948
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 40749504
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883531
1-cyclohexyl-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-olate
CID 1225060
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 9347386
ethyl N-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 40749028
4-cyclopropyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9347226
2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62884686

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 9346460) is 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C1CC1)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is IQOCOTVCCUEQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c18-11(16-7-3-1-2-4-8-16)9-20-13-15-14-12(19)17(13)10-5-6-10/h10H,1-9H2,(H,14,19).
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 296.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9346460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).