5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione

C6H3N5O2S — CID 18707701

IUPAC5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione
SMILESO=[N+]([O-])c1cc[nH]c1C1=NC(=S)N=N1
InChIInChI=1S/C6H3N5O2S/c12-11(13)3-1-2-7-4(3)5-8-6(14)10-9-5/h1-2,7H
InChIKeyKSXOKMWAMGAVMS-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.42
Rot. Bonds2

About 5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione

5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione (PubChem CID 18707701) has the molecular formula C6H3N5O2S and a molecular weight of 209.19 g/mol. Its IUPAC name is 5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione
PubChem CID18707701
Molecular FormulaC6H3N5O2S
Molecular Weight209.19 g/mol
Exact Mass209.00
IUPAC Name5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione
SMILESO=[N+]([O-])c1cc[nH]c1C1=NC(=S)N=N1
InChIInChI=1S/C6H3N5O2S/c12-11(13)3-1-2-7-4(3)5-8-6(14)10-9-5/h1-2,7H
InChIKeyKSXOKMWAMGAVMS-UHFFFAOYSA-N
XLogP1.42
TPSA96.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 173024425
3-nitro-2-propyl-1H-pyrrole
CID 100914810
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CID 54319685
3-(chloromethyl)-4-nitro-1H-pyridin-2-one
CID 131187844
2-(1-methoxyethyl)-3-nitro-1H-pyrrole
CID 68855034
2-(4-methyl-2-nitrophenyl)-1H-imidazole
CID 67618498
2-deuterio-7-nitro-1H-benzimidazole
CID 175694219
1,5,9-trinitrotriphenylene
CID 86227277
7-nitro-1H-indol-4-amine
CID 83816689
2-(1H-imidazol-2-ylsulfonyl)-6-methoxy-3-nitropyridine
CID 153406645
2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile
CID 157023031
potassium 2-nitro-1H-imidazole
CID 23707816

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione (CID 18707701) is 5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione is O=[N+]([O-])c1cc[nH]c1C1=NC(=S)N=N1.
What is the InChIKey of 5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione?
The InChIKey is KSXOKMWAMGAVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O2S/c12-11(13)3-1-2-7-4(3)5-8-6(14)10-9-5/h1-2,7H.
What are the key properties of 5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione?
5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione has a molecular weight of 209.19 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitro-1H-pyrrol-2-yl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 18707701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).