(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C19H15N5O3S — CID 135913385

IUPAC(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1ncnc1N2
InChIInChI=1S/C19H15N5O3S/c25-15-9-12(16-5-2-6-28-16)8-14-17(15)18(23-19(22-14)20-10-21-23)11-3-1-4-13(7-11)24(26)27/h1-7,10,12,18H,8-9H2,(H,20,21,22)/t12-,18-/m1/s1
InChIKeyYXBIBRAWAVPYQB-KZULUSFZSA-N
MW393.43 g/mol
LogP3.66
Rot. Bonds3

About (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135913385) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135913385
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1ncnc1N2
InChIInChI=1S/C19H15N5O3S/c25-15-9-12(16-5-2-6-28-16)8-14-17(15)18(23-19(22-14)20-10-21-23)11-3-1-4-13(7-11)24(26)27/h1-7,10,12,18H,8-9H2,(H,20,21,22)/t12-,18-/m1/s1
InChIKeyYXBIBRAWAVPYQB-KZULUSFZSA-N
XLogP3.66
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-(3-bromophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646124
(6S,9R)-9-phenyl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135795067
(6R,9S)-9-(3,4-dihydroxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913409
(6S,9R)-9-(3,4-dihydroxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913410
(6S,9R)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913418
(6S,9S)-9-(3-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913508
6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646404
(6S,9R)-9-(4-methoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611451
(6R,9S)-9-naphthalen-1-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611458
(6R,9S)-9-(2-chloro-6-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913372
2-[4-(8-oxo-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid
CID 135646096
2-[(6S,9S)-8-oxo-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
CID 135913323

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135913385) is (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1ncnc1N2.
What is the InChIKey of (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is YXBIBRAWAVPYQB-KZULUSFZSA-N. The full InChI is InChI=1S/C19H15N5O3S/c25-15-9-12(16-5-2-6-28-16)8-14-17(15)18(23-19(22-14)20-10-21-23)11-3-1-4-13(7-11)24(26)27/h1-7,10,12,18H,8-9H2,(H,20,21,22)/t12-,18-/m1/s1.
What are the key properties of (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 393.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135913385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).