3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one

C21H28N4OS — CID 136938802

IUPAC3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC23CCCCC3)C(=O)N1
InChIInChI=1S/C21H28N4OS/c1-2-3-4-10-15-27-20-22-19(26)18-16-11-6-7-12-17(16)23-21(25(18)24-20)13-8-5-9-14-21/h6-7,11-12H,2-5,8-10,13-15H2,1H3,(H,22,24,26)
InChIKeyUKTGQKMJMQPGIE-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.10
Rot. Bonds5

About 3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one

3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one (PubChem CID 136938802) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
PubChem CID136938802
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC23CCCCC3)C(=O)N1
InChIInChI=1S/C21H28N4OS/c1-2-3-4-10-15-27-20-22-19(26)18-16-11-6-7-12-17(16)23-21(25(18)24-20)13-8-5-9-14-21/h6-7,11-12H,2-5,8-10,13-15H2,1H3,(H,22,24,26)
InChIKeyUKTGQKMJMQPGIE-UHFFFAOYSA-N
XLogP3.10
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
The IUPAC name of 3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one (CID 136938802) is 3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one.
What is the SMILES notation for 3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
The canonical SMILES for 3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC23CCCCC3)C(=O)N1.
What is the InChIKey of 3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
The InChIKey is UKTGQKMJMQPGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-2-3-4-10-15-27-20-22-19(26)18-16-11-6-7-12-17(16)23-21(25(18)24-20)13-8-5-9-14-21/h6-7,11-12H,2-5,8-10,13-15H2,1H3,(H,22,24,26).
What are the key properties of 3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one has a molecular weight of 384.55 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one is sourced from PubChem (CID 136938802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).