6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H19ClN4O2S — CID 136939085

IUPAC6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)N1
InChIInChI=1S/C23H19ClN4O2S/c1-3-31-23-26-22(29)20-15-6-4-5-7-17(15)25-21(28(20)27-23)19-11-10-18(30-19)16-12-14(24)9-8-13(16)2/h4-12,21H,3H2,1-2H3,(H,26,27,29)
InChIKeyRJYYDRCQKOBWHY-UHFFFAOYSA-N
MW450.95 g/mol
LogP3.80
Rot. Bonds3

About 6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939085) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939085
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)N1
InChIInChI=1S/C23H19ClN4O2S/c1-3-31-23-26-22(29)20-15-6-4-5-7-17(15)25-21(28(20)27-23)19-11-10-18(30-19)16-12-14(24)9-8-13(16)2/h4-12,21H,3H2,1-2H3,(H,26,27,29)
InChIKeyRJYYDRCQKOBWHY-UHFFFAOYSA-N
XLogP3.80
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939085) is 6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)N1.
What is the InChIKey of 6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is RJYYDRCQKOBWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-3-31-23-26-22(29)20-15-6-4-5-7-17(15)25-21(28(20)27-23)19-11-10-18(30-19)16-12-14(24)9-8-13(16)2/h4-12,21H,3H2,1-2H3,(H,26,27,29).
What are the key properties of 6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 450.95 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).