3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine

C15H10N6O2S2 — CID 133369737

IUPAC3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(Sc2ccc([N+](=O)[O-])c3cnccc23)nnc1-c1cccs1
InChIInChI=1S/C15H10N6O2S2/c16-20-14(13-2-1-7-24-13)18-19-15(20)25-12-4-3-11(21(22)23)10-8-17-6-5-9(10)12/h1-8H,16H2
InChIKeyFRAZNEGUMXCDHY-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.33
Rot. Bonds4

About 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine

3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine (PubChem CID 133369737) has the molecular formula C15H10N6O2S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
PubChem CID133369737
Molecular FormulaC15H10N6O2S2
Molecular Weight370.42 g/mol
Exact Mass370.03
IUPAC Name3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(Sc2ccc([N+](=O)[O-])c3cnccc23)nnc1-c1cccs1
InChIInChI=1S/C15H10N6O2S2/c16-20-14(13-2-1-7-24-13)18-19-15(20)25-12-4-3-11(21(22)23)10-8-17-6-5-9(10)12/h1-8H,16H2
InChIKeyFRAZNEGUMXCDHY-UHFFFAOYSA-N
XLogP3.33
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
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 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
5-imidazo[1,5-a]pyridin-3-ylsulfanyl-8-nitroisoquinoline
CID 32680217
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline
CID 18194866
5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one
CID 133389044
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
CID 43397782
4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
CID 2797675
3-thiophen-2-yl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420658
2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole
CID 18194828
3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369707
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295

Frequently Asked Questions

What is the IUPAC name of 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine (CID 133369737) is 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine is Nn1c(Sc2ccc([N+](=O)[O-])c3cnccc23)nnc1-c1cccs1.
What is the InChIKey of 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The InChIKey is FRAZNEGUMXCDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O2S2/c16-20-14(13-2-1-7-24-13)18-19-15(20)25-12-4-3-11(21(22)23)10-8-17-6-5-9(10)12/h1-8H,16H2.
What are the key properties of 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine?
3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine has a molecular weight of 370.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).