7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C23H18ClN4O2S+ — CID 136940653

IUPAC7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Cl)ccc1N(C(C)=O)C2c1cccc2ccccc12
InChIInChI=1S/C23H17ClN4O2S/c1-13(29)27-19-11-10-15(24)12-18(19)20-21(30)25-23(31-2)26-28(20)22(27)17-9-5-7-14-6-3-4-8-16(14)17/h3-12,22H,1-2H3/p+1
InChIKeyQUQKVFOEHBRUHK-UHFFFAOYSA-O
MW449.94 g/mol
LogP4.17
Rot. Bonds2

About 7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940653) has the molecular formula C23H18ClN4O2S+ and a molecular weight of 449.94 g/mol. Its IUPAC name is 7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136940653
Molecular FormulaC23H18ClN4O2S+
Molecular Weight449.94 g/mol
Exact Mass449.08
IUPAC Name7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Cl)ccc1N(C(C)=O)C2c1cccc2ccccc12
InChIInChI=1S/C23H17ClN4O2S/c1-13(29)27-19-11-10-15(24)12-18(19)20-21(30)25-23(31-2)26-28(20)22(27)17-9-5-7-14-6-3-4-8-16(14)17/h3-12,22H,1-2H3/p+1
InChIKeyQUQKVFOEHBRUHK-UHFFFAOYSA-O
XLogP4.17
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136940653) is 7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Cl)ccc1N(C(C)=O)C2c1cccc2ccccc12.
What is the InChIKey of 7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is QUQKVFOEHBRUHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17ClN4O2S/c1-13(29)27-19-11-10-15(24)12-18(19)20-21(30)25-23(31-2)26-28(20)22(27)17-9-5-7-14-6-3-4-8-16(14)17/h3-12,22H,1-2H3/p+1.
What are the key properties of 7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 449.94 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).