3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H26N4OS — CID 136939801

IUPAC3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C21H26N4OS/c1-3-4-13-27-21-23-20(26)18-16-7-5-6-8-17(16)22-19(25(18)24-21)15-11-9-14(2)10-12-15/h5-9,15,19H,3-4,10-13H2,1-2H3,(H,23,24,26)
InChIKeyTVQBCSQHKVKWTI-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.74
Rot. Bonds4

About 3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939801) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939801
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C21H26N4OS/c1-3-4-13-27-21-23-20(26)18-16-7-5-6-8-17(16)22-19(25(18)24-21)15-11-9-14(2)10-12-15/h5-9,15,19H,3-4,10-13H2,1-2H3,(H,23,24,26)
InChIKeyTVQBCSQHKVKWTI-UHFFFAOYSA-N
XLogP2.74
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939801) is 3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1.
What is the InChIKey of 3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is TVQBCSQHKVKWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-3-4-13-27-21-23-20(26)18-16-7-5-6-8-17(16)22-19(25(18)24-21)15-11-9-14(2)10-12-15/h5-9,15,19H,3-4,10-13H2,1-2H3,(H,23,24,26).
What are the key properties of 3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 382.53 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).