(3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline

C18H19N5O2 — CID 23252792

IUPAC(3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline
SMILESCC[C@@H]1c2ccccc2[C@@H]2N=NN(c3ccc([N+](=O)[O-])cc3)[C@@H]2N1C
InChIInChI=1S/C18H19N5O2/c1-3-16-14-6-4-5-7-15(14)17-18(21(16)2)22(20-19-17)12-8-10-13(11-9-12)23(24)25/h4-11,16-18H,3H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyCDQZQRGIOMXDPN-SQNIBIBYSA-N
MW337.38 g/mol
LogP4.25
Rot. Bonds3

About (3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline

(3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline (PubChem CID 23252792) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline.

Molecular Properties

Compound Name(3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline
PubChem CID23252792
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline
SMILESCC[C@@H]1c2ccccc2[C@@H]2N=NN(c3ccc([N+](=O)[O-])cc3)[C@@H]2N1C
InChIInChI=1S/C18H19N5O2/c1-3-16-14-6-4-5-7-15(14)17-18(21(16)2)22(20-19-17)12-8-10-13(11-9-12)23(24)25/h4-11,16-18H,3H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyCDQZQRGIOMXDPN-SQNIBIBYSA-N
XLogP4.25
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole
CID 12582044
(5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole
CID 92982302
5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol
CID 5134021
1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 102280738
1-ethyl-3-methyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]pyrazole
CID 51851957
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one
CID 53275939
1-methyl-5-nitroazonine
CID 144831844
azane;1-ethyl-4-nitrobenzene
CID 19043225
(2S)-2-ethyl-4-(4-nitrophenyl)morpholine
CID 95151191
1-[methoxy-(4-nitrophenyl)methyl]-2-propylindole
CID 11278772
methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 22303138

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline?
The IUPAC name of (3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline (CID 23252792) is (3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline.
What is the SMILES notation for (3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline?
The canonical SMILES for (3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline is CC[C@@H]1c2ccccc2[C@@H]2N=NN(c3ccc([N+](=O)[O-])cc3)[C@@H]2N1C.
What is the InChIKey of (3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline?
The InChIKey is CDQZQRGIOMXDPN-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-3-16-14-6-4-5-7-15(14)17-18(21(16)2)22(20-19-17)12-8-10-13(11-9-12)23(24)25/h4-11,16-18H,3H2,1-2H3/t16-,17+,18+/m1/s1.
What are the key properties of (3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline?
(3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline has a molecular weight of 337.38 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline is sourced from PubChem (CID 23252792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).