2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C19H20N4OS — CID 4899293

IUPAC2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)C(C=Cc1ccccc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H20N4OS/c1-2-25-19-21-18-20-14-9-6-10-16(24)17(14)15(23(18)22-19)12-11-13-7-4-3-5-8-13/h3-5,7-8,11-12,15H,2,6,9-10H2,1H3,(H,20,21,22)
InChIKeyMGJOHRNXXHDLSB-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.08
Rot. Bonds4

About 2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4899293) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4899293
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)C(C=Cc1ccccc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H20N4OS/c1-2-25-19-21-18-20-14-9-6-10-16(24)17(14)15(23(18)22-19)12-11-13-7-4-3-5-8-13/h3-5,7-8,11-12,15H,2,6,9-10H2,1H3,(H,20,21,22)
InChIKeyMGJOHRNXXHDLSB-UHFFFAOYSA-N
XLogP4.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4899293) is 2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)C(C=Cc1ccccc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is MGJOHRNXXHDLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-2-25-19-21-18-20-14-9-6-10-16(24)17(14)15(23(18)22-19)12-11-13-7-4-3-5-8-13/h3-5,7-8,11-12,15H,2,6,9-10H2,1H3,(H,20,21,22).
What are the key properties of 2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 352.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-9-(2-phenylethenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4899293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).