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

C19H15N5O3S — CID 135693035

IUPAC2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccs1)n1nc(-c3cccc([N+](=O)[O-])c3)nc1N2
InChIInChI=1S/C19H15N5O3S/c25-14-7-2-6-13-16(14)17(15-8-3-9-28-15)23-19(20-13)21-18(22-23)11-4-1-5-12(10-11)24(26)27/h1,3-5,8-10,17H,2,6-7H2,(H,20,21,22)
InChIKeyHNSCPBIXZDTOHV-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.94
Rot. Bonds3

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

2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135693035) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135693035
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccs1)n1nc(-c3cccc([N+](=O)[O-])c3)nc1N2
InChIInChI=1S/C19H15N5O3S/c25-14-7-2-6-13-16(14)17(15-8-3-9-28-15)23-19(20-13)21-18(22-23)11-4-1-5-12(10-11)24(26)27/h1,3-5,8-10,17H,2,6-7H2,(H,20,21,22)
InChIKeyHNSCPBIXZDTOHV-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
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'}

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Related Compounds

9-(3-fluorophenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135799665
9-(3-nitrophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135600758
9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135769155
9-(3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135768993
2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135593077
9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553700
9-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135736783
9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135551315
5-methyl-2-(3-nitrophenyl)-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709603
(9S)-2-ethylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611563
9-(2,3-dimethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135768814
9-(2,4-dimethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554090

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135693035) is 2-(3-nitrophenyl)-9-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 2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccs1)n1nc(-c3cccc([N+](=O)[O-])c3)nc1N2.
What is the InChIKey of 2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HNSCPBIXZDTOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c25-14-7-2-6-13-16(14)17(15-8-3-9-28-15)23-19(20-13)21-18(22-23)11-4-1-5-12(10-11)24(26)27/h1,3-5,8-10,17H,2,6-7H2,(H,20,21,22).
What are the key properties of 2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(3-nitrophenyl)-9-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 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135693035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).