2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H15N5O3S2 — CID 17197901

IUPAC2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2cccs2)Cc2nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3cc21
InChIInChI=1S/C20H15N5O3S2/c26-17-9-13(18-5-2-6-29-18)8-16-15(17)10-24-19(21-16)22-20(23-24)30-11-12-3-1-4-14(7-12)25(27)28/h1-7,10,13H,8-9,11H2
InChIKeyDZKQUECZCRKLGM-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.30
Rot. Bonds5

About 2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 17197901) has the molecular formula C20H15N5O3S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID17197901
Molecular FormulaC20H15N5O3S2
Molecular Weight437.51 g/mol
Exact Mass437.06
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2cccs2)Cc2nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3cc21
InChIInChI=1S/C20H15N5O3S2/c26-17-9-13(18-5-2-6-29-18)8-16-15(17)10-24-19(21-16)22-20(23-24)30-11-12-3-1-4-14(7-12)25(27)28/h1-7,10,13H,8-9,11H2
InChIKeyDZKQUECZCRKLGM-UHFFFAOYSA-N
XLogP4.30
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 17197901) is 2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2cccs2)Cc2nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3cc21.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is DZKQUECZCRKLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S2/c26-17-9-13(18-5-2-6-29-18)8-16-15(17)10-24-19(21-16)22-20(23-24)30-11-12-3-1-4-14(7-12)25(27)28/h1-7,10,13H,8-9,11H2.
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 437.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 17197901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).