5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline

C21H20N6O2 — CID 46163581

IUPAC5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline
SMILESCC1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1
InChIInChI=1S/C21H20N6O2/c1-14-10-12-25(13-11-14)21-22-17-8-4-2-6-15(17)19-23-24-20(26(19)21)16-7-3-5-9-18(16)27(28)29/h2-9,14H,10-13H2,1H3
InChIKeySQCYLBRJEJVZJQ-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.09
Rot. Bonds3

About 5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline

5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 46163581) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID46163581
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline
SMILESCC1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1
InChIInChI=1S/C21H20N6O2/c1-14-10-12-25(13-11-14)21-22-17-8-4-2-6-15(17)19-23-24-20(26(19)21)16-7-3-5-9-18(16)27(28)29/h2-9,14H,10-13H2,1H3
InChIKeySQCYLBRJEJVZJQ-UHFFFAOYSA-N
XLogP4.09
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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
2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064035
(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 42864786
3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865048
2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 42864436
ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
CID 42864342
N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063497
8-chloro-3-(2-methoxyphenyl)-5-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 42864387
3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 92994273
4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2,6-dimethylmorpholine
CID 42852287
[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 46158543
(4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42864809

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline (CID 46163581) is 5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline is CC1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1.
What is the InChIKey of 5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is SQCYLBRJEJVZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-14-10-12-25(13-11-14)21-22-17-8-4-2-6-15(17)19-23-24-20(26(19)21)16-7-3-5-9-18(16)27(28)29/h2-9,14H,10-13H2,1H3.
What are the key properties of 5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline?
5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 388.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperidin-1-yl)-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 46163581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).