6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C17H15ClN4OS — CID 17035403

IUPAC6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2nc3c(cn2n1)C(=O)CC(c1cccc(Cl)c1)C3
InChIInChI=1S/C17H15ClN4OS/c1-2-24-17-20-16-19-14-7-11(10-4-3-5-12(18)6-10)8-15(23)13(14)9-22(16)21-17/h3-6,9,11H,2,7-8H2,1H3
InChIKeyONFRRILHKFVKOO-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.80
Rot. Bonds3

About 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 17035403) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID17035403
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2nc3c(cn2n1)C(=O)CC(c1cccc(Cl)c1)C3
InChIInChI=1S/C17H15ClN4OS/c1-2-24-17-20-16-19-14-7-11(10-4-3-5-12(18)6-10)8-15(23)13(14)9-22(16)21-17/h3-6,9,11H,2,7-8H2,1H3
InChIKeyONFRRILHKFVKOO-UHFFFAOYSA-N
XLogP3.80
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 17035403) is 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2nc3c(cn2n1)C(=O)CC(c1cccc(Cl)c1)C3.
What is the InChIKey of 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ONFRRILHKFVKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-2-24-17-20-16-19-14-7-11(10-4-3-5-12(18)6-10)8-15(23)13(14)9-22(16)21-17/h3-6,9,11H,2,7-8H2,1H3.
What are the key properties of 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 358.85 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 17035403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).