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

C19H15ClN5O4S+ — CID 136939184

IUPAC7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14ClN5O4S/c1-10(26)23-14-6-4-3-5-12(14)16-17(27)21-19(30-2)22-24(16)18(23)11-7-8-13(20)15(9-11)25(28)29/h3-9,18H,1-2H3/p+1
InChIKeyKTIVZOHEZXEVEC-UHFFFAOYSA-O
MW444.88 g/mol
LogP2.92
Rot. Bonds3

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

7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939184) has the molecular formula C19H15ClN5O4S+ and a molecular weight of 444.88 g/mol. Its IUPAC name is 7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136939184
Molecular FormulaC19H15ClN5O4S+
Molecular Weight444.88 g/mol
Exact Mass444.05
IUPAC Name7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14ClN5O4S/c1-10(26)23-14-6-4-3-5-12(14)16-17(27)21-19(30-2)22-24(16)18(23)11-7-8-13(20)15(9-11)25(28)29/h3-9,18H,1-2H3/p+1
InChIKeyKTIVZOHEZXEVEC-UHFFFAOYSA-O
XLogP2.92
TPSA113.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(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-6-(4-chlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188327
(6R)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188045
(6R)-7-acetyl-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187851
(6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188065
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-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939215
(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-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189609
(6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188602

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 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) is 7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is KTIVZOHEZXEVEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14ClN5O4S/c1-10(26)23-14-6-4-3-5-12(14)16-17(27)21-19(30-2)22-24(16)18(23)11-7-8-13(20)15(9-11)25(28)29/h3-9,18H,1-2H3/p+1.
What are the key properties of 7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 444.88 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).