(5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone

C18H15N5O3 — CID 75390569

IUPAC(5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnnc2)cc1)N1CCc2c(cccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H15N5O3/c24-18(13-4-6-15(7-5-13)22-11-19-20-12-22)21-9-8-16-14(10-21)2-1-3-17(16)23(25)26/h1-7,11-12H,8-10H2
InChIKeyMCWSPONMBXPFKM-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.37
Rot. Bonds3

About (5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone

(5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 75390569) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is (5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name(5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID75390569
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name(5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnnc2)cc1)N1CCc2c(cccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H15N5O3/c24-18(13-4-6-15(7-5-13)22-11-19-20-12-22)21-9-8-16-14(10-21)2-1-3-17(16)23(25)26/h1-7,11-12H,8-10H2
InChIKeyMCWSPONMBXPFKM-UHFFFAOYSA-N
XLogP2.37
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.37
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

(6-chloropyrazolo[1,5-a]pyridin-2-yl)-(5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 68799749
5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75390579
(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 146083479
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid
CID 71065837
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124693440
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 29196139
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone
CID 133343409
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 108732113
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone
CID 130450281

Frequently Asked Questions

What is the IUPAC name of (5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of (5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone (CID 75390569) is (5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for (5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for (5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1ccc(-n2cnnc2)cc1)N1CCc2c(cccc2[N+](=O)[O-])C1.
What is the InChIKey of (5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is MCWSPONMBXPFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c24-18(13-4-6-15(7-5-13)22-11-19-20-12-22)21-9-8-16-14(10-21)2-1-3-17(16)23(25)26/h1-7,11-12H,8-10H2.
What are the key properties of (5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
(5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 349.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 75390569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).