3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C14H24N4O2S — CID 107784474

IUPAC3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNC1CCCCCCC1Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C14H24N4O2S/c1-3-15-10-8-6-4-5-7-9-11(10)21-14-16-12(19)13(20)17-18(14)2/h10-11,15H,3-9H2,1-2H3,(H,17,20)
InChIKeyLJNTWOPNEOTXMN-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.26
Rot. Bonds4

About 3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784474) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784474
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNC1CCCCCCC1Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C14H24N4O2S/c1-3-15-10-8-6-4-5-7-9-11(10)21-14-16-12(19)13(20)17-18(14)2/h10-11,15H,3-9H2,1-2H3,(H,17,20)
InChIKeyLJNTWOPNEOTXMN-UHFFFAOYSA-N
XLogP1.26
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784474) is 3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CCNC1CCCCCCC1Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is LJNTWOPNEOTXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-3-15-10-8-6-4-5-7-9-11(10)21-14-16-12(19)13(20)17-18(14)2/h10-11,15H,3-9H2,1-2H3,(H,17,20).
What are the key properties of 3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 312.44 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).