ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate

C23H21ClN6O4 — CID 42864342

IUPACethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1
InChIInChI=1S/C23H21ClN6O4/c1-2-34-22(31)14-9-11-28(12-10-14)23-25-18-13-15(24)7-8-16(18)20-26-27-21(29(20)23)17-5-3-4-6-19(17)30(32)33/h3-8,13-14H,2,9-12H2,1H3
InChIKeyKSHCAXHMSTYZIN-UHFFFAOYSA-N
MW480.91 g/mol
LogP4.29
Rot. Bonds5

About ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate

ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate (PubChem CID 42864342) has the molecular formula C23H21ClN6O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
PubChem CID42864342
Molecular FormulaC23H21ClN6O4
Molecular Weight480.91 g/mol
Exact Mass480.13
IUPAC Nameethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1
InChIInChI=1S/C23H21ClN6O4/c1-2-34-22(31)14-9-11-28(12-10-14)23-25-18-13-15(24)7-8-16(18)20-26-27-21(29(20)23)17-5-3-4-6-19(17)30(32)33/h3-8,13-14H,2,9-12H2,1H3
InChIKeyKSHCAXHMSTYZIN-UHFFFAOYSA-N
XLogP4.29
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 54.29
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'}

Analyze ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 46163581
ethyl 1-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperidine-4-carboxylate
CID 20921636
2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064035
8-chloro-3-(2-methoxyphenyl)-5-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 42864387
(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 42864786
8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063238
3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one
CID 46064032
(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
CID 92992838
ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 46044954
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42864737
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 46063286

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate (CID 42864342) is ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1.
What is the InChIKey of ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate?
The InChIKey is KSHCAXHMSTYZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4/c1-2-34-22(31)14-9-11-28(12-10-14)23-25-18-13-15(24)7-8-16(18)20-26-27-21(29(20)23)17-5-3-4-6-19(17)30(32)33/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate?
ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate has a molecular weight of 480.91 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate is sourced from PubChem (CID 42864342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).