(6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C22H24N5O5S+ — CID 137188483

IUPAC(6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O5S/c1-3-4-7-12-33-22-24-21(29)18-13-8-5-6-9-15(13)23-20(26(18)25-22)14-10-11-16(28)19(32-2)17(14)27(30)31/h5-6,8-11,20H,3-4,7,12H2,1-2H3,(H2,24,25,28,29)/p+1/t20-/m1/s1
InChIKeyVVQQBQXNGVNDGX-HXUWFJFHSA-O
MW470.53 g/mol
LogP3.60
Rot. Bonds8

About (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188483) has the molecular formula C22H24N5O5S+ and a molecular weight of 470.53 g/mol. Its IUPAC name is (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188483
Molecular FormulaC22H24N5O5S+
Molecular Weight470.53 g/mol
Exact Mass470.15
IUPAC Name(6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O5S/c1-3-4-7-12-33-22-24-21(29)18-13-8-5-6-9-15(13)23-20(26(18)25-22)14-10-11-16(28)19(32-2)17(14)27(30)31/h5-6,8-11,20H,3-4,7,12H2,1-2H3,(H2,24,25,28,29)/p+1/t20-/m1/s1
InChIKeyVVQQBQXNGVNDGX-HXUWFJFHSA-O
XLogP3.60
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187694
(6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188259
(6S)-3-butylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187764
(6S)-3-hexylsulfanyl-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188466
(6R)-3-hexylsulfanyl-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188467
(6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188387
2-methoxy-3-nitro-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 26366113
(6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188269
2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
CID 137188119
(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188021
2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
CID 137188462
(6S)-6-(3-ethoxy-4-hydroxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189354

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188483) is (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1[N+](=O)[O-].
What is the InChIKey of (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is VVQQBQXNGVNDGX-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H23N5O5S/c1-3-4-7-12-33-22-24-21(29)18-13-8-5-6-9-15(13)23-20(26(18)25-22)14-10-11-16(28)19(32-2)17(14)27(30)31/h5-6,8-11,20H,3-4,7,12H2,1-2H3,(H2,24,25,28,29)/p+1/t20-/m1/s1.
What are the key properties of (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 470.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).