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

C22H22N5O5S+ — CID 136939102

IUPAC7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCOc1ccc([N+](=O)[O-])cc1C1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21
InChIInChI=1S/C22H21N5O5S/c1-4-11-32-18-10-9-14(27(30)31)12-16(18)21-25(13(2)28)17-8-6-5-7-15(17)19-20(29)23-22(33-3)24-26(19)21/h5-10,12,21H,4,11H2,1-3H3/p+1
InChIKeyNMXWXFMEOHXXEC-UHFFFAOYSA-O
MW468.52 g/mol
LogP3.06
Rot. Bonds6

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

7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939102) has the molecular formula C22H22N5O5S+ and a molecular weight of 468.52 g/mol. Its IUPAC name is 7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136939102
Molecular FormulaC22H22N5O5S+
Molecular Weight468.52 g/mol
Exact Mass468.13
IUPAC Name7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCOc1ccc([N+](=O)[O-])cc1C1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21
InChIInChI=1S/C22H21N5O5S/c1-4-11-32-18-10-9-14(27(30)31)12-16(18)21-25(13(2)28)17-8-6-5-7-15(17)19-20(29)23-22(33-3)24-26(19)21/h5-10,12,21H,4,11H2,1-3H3/p+1
InChIKeyNMXWXFMEOHXXEC-UHFFFAOYSA-O
XLogP3.06
TPSA122.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[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

7-acetyl-6-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940344
(6R)-7-acetyl-3-methylsulfanyl-6-(4-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188868
7-acetyl-3-methylsulfanyl-6-(3-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940124
(6S)-7-acetyl-3-methylsulfanyl-6-(2-nitrophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189095
(6S)-7-acetyl-3-prop-2-enylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188133
7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940120
7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939184
(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
(6S)-7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189608
(6R)-7-acetyl-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188819
7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940748
(6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189639

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939102) is 7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCOc1ccc([N+](=O)[O-])cc1C1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21.
What is the InChIKey of 7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is NMXWXFMEOHXXEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N5O5S/c1-4-11-32-18-10-9-14(27(30)31)12-16(18)21-25(13(2)28)17-8-6-5-7-15(17)19-20(29)23-22(33-3)24-26(19)21/h5-10,12,21H,4,11H2,1-3H3/p+1.
What are the key properties of 7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 468.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).