6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C25H27N4O3S+ — CID 136940646

IUPAC6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1cccc(OC2CCCC2)c1
InChIInChI=1S/C25H26N4O3S/c1-3-21(30)28-20-14-7-6-13-19(20)22-23(31)26-25(33-2)27-29(22)24(28)16-9-8-12-18(15-16)32-17-10-4-5-11-17/h6-9,12-15,17,24H,3-5,10-11H2,1-2H3/p+1
InChIKeyHLVTYIRDOYNDJS-UHFFFAOYSA-O
MW463.58 g/mol
LogP4.07
Rot. Bonds5

About 6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940646) has the molecular formula C25H27N4O3S+ and a molecular weight of 463.58 g/mol. Its IUPAC name is 6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136940646
Molecular FormulaC25H27N4O3S+
Molecular Weight463.58 g/mol
Exact Mass463.18
IUPAC Name6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1cccc(OC2CCCC2)c1
InChIInChI=1S/C25H26N4O3S/c1-3-21(30)28-20-14-7-6-13-19(20)22-23(31)26-25(33-2)27-29(22)24(28)16-9-8-12-18(15-16)32-17-10-4-5-11-17/h6-9,12-15,17,24H,3-5,10-11H2,1-2H3/p+1
InChIKeyHLVTYIRDOYNDJS-UHFFFAOYSA-O
XLogP4.07
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189235
(6R)-3-methylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188753
6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940679
(6R)-7-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187927
6-(2,3-dichlorophenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939878
6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940045
(6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188094
[2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
CID 137187987
6-(2-methylphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939911
(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188972
[2,6-dimethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
CID 137189449
(6S)-6-(2-ethoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189680

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136940646) is 6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1cccc(OC2CCCC2)c1.
What is the InChIKey of 6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is HLVTYIRDOYNDJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N4O3S/c1-3-21(30)28-20-14-7-6-13-19(20)22-23(31)26-25(33-2)27-29(22)24(28)16-9-8-12-18(15-16)32-17-10-4-5-11-17/h6-9,12-15,17,24H,3-5,10-11H2,1-2H3/p+1.
What are the key properties of 6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 463.58 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).