1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile

C12H6N6O2 — CID 43048313

IUPAC1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc([N+](=O)[O-])c3cnccc23)n1
InChIInChI=1S/C12H6N6O2/c13-5-12-15-7-17(16-12)10-1-2-11(18(19)20)9-6-14-4-3-8(9)10/h1-4,6-7H
InChIKeyLDSZTNQETKRARL-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.60
Rot. Bonds2

About 1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile

1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 43048313) has the molecular formula C12H6N6O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID43048313
Molecular FormulaC12H6N6O2
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Name1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc([N+](=O)[O-])c3cnccc23)n1
InChIInChI=1S/C12H6N6O2/c13-5-12-15-7-17(16-12)10-1-2-11(18(19)20)9-6-14-4-3-8(9)10/h1-4,6-7H
InChIKeyLDSZTNQETKRARL-UHFFFAOYSA-N
XLogP1.60
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.60
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

7-(3-Nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 9993013
3-Bromo-9-nitropyrimido[1,2-b]indazole
CID 162649514
2-(4-Nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline
CID 23249560
3-(2-Nitrophenyl)[1,2,4]triazolo[3,4-a]phthalazine
CID 139200776
7-Nitro-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 12251659
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 33993310
7-Fluoro-5-nitro-8-(1,2,4-triazol-1-yl)quinoline
CID 83163580
1-(7-Fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
CID 83163767
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-8-nitroisoquinolin-5-amine
CID 133276576
8-Fluoro-4-(3-nitropyrazol-1-yl)quinazoline
CID 133520364
3-(4-Fluoro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine
CID 165452411
7-(3-Nitrophenyl)pyrazolo[1,5-a]pyrimidine
CID 17024817

Frequently Asked Questions

What is the IUPAC name of 1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile (CID 43048313) is 1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ccc([N+](=O)[O-])c3cnccc23)n1.
What is the InChIKey of 1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is LDSZTNQETKRARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N6O2/c13-5-12-15-7-17(16-12)10-1-2-11(18(19)20)9-6-14-4-3-8(9)10/h1-4,6-7H.
What are the key properties of 1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile?
1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 266.22 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 43048313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).