3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C13H20N4O3S — CID 64634140

IUPAC3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNC1CCC2(CC1Sc1n[nH]c(=O)n1C1CC1)OCCO2
InChIInChI=1S/C13H20N4O3S/c14-9-3-4-13(19-5-6-20-13)7-10(9)21-12-16-15-11(18)17(12)8-1-2-8/h8-10H,1-7,14H2,(H,15,18)
InChIKeyKWZBAFSNTKCREX-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.62
Rot. Bonds3

About 3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 64634140) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID64634140
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNC1CCC2(CC1Sc1n[nH]c(=O)n1C1CC1)OCCO2
InChIInChI=1S/C13H20N4O3S/c14-9-3-4-13(19-5-6-20-13)7-10(9)21-12-16-15-11(18)17(12)8-1-2-8/h8-10H,1-7,14H2,(H,15,18)
InChIKeyKWZBAFSNTKCREX-UHFFFAOYSA-N
XLogP0.62
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 64634140) is 3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is NC1CCC2(CC1Sc1n[nH]c(=O)n1C1CC1)OCCO2.
What is the InChIKey of 3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is KWZBAFSNTKCREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c14-9-3-4-13(19-5-6-20-13)7-10(9)21-12-16-15-11(18)17(12)8-1-2-8/h8-10H,1-7,14H2,(H,15,18).
What are the key properties of 3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 312.40 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64634140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).