3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione

C13H16N4O2S — CID 165350812

IUPAC3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C13H16N4O2S/c1-2-3-4-8-16-12(14-15-13(16)20)10-6-5-7-11(9-10)17(18)19/h5-7,9H,2-4,8H2,1H3,(H,15,20)
InChIKeyNJRYGFCFYZYPQE-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.71
Rot. Bonds6

About 3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione

3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione (PubChem CID 165350812) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
PubChem CID165350812
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C13H16N4O2S/c1-2-3-4-8-16-12(14-15-13(16)20)10-6-5-7-11(9-10)17(18)19/h5-7,9H,2-4,8H2,1H3,(H,15,20)
InChIKeyNJRYGFCFYZYPQE-UHFFFAOYSA-N
XLogP3.71
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2140179
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 165411683
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 115398128
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile
CID 165411409
1-methyl-2-(3-nitrophenyl)imidazol-4-ol
CID 106952341
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione (CID 165350812) is 3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione is CCCCCn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S.
What is the InChIKey of 3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NJRYGFCFYZYPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-3-4-8-16-12(14-15-13(16)20)10-6-5-7-11(9-10)17(18)19/h5-7,9H,2-4,8H2,1H3,(H,15,20).
What are the key properties of 3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione?
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione has a molecular weight of 292.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165350812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).