3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C16H12N6O2S — CID 71654654

IUPAC3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C16H12N6O2S/c23-22(24)13-6-7-14-11(8-13)9-17-20(14)10-15-18-19-16(25)21(15)12-4-2-1-3-5-12/h1-9H,10H2,(H,19,25)
InChIKeyGHJJILZLGVVWFP-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.24
Rot. Bonds4

About 3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 71654654) has the molecular formula C16H12N6O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID71654654
Molecular FormulaC16H12N6O2S
Molecular Weight352.38 g/mol
Exact Mass352.07
IUPAC Name3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C16H12N6O2S/c23-22(24)13-6-7-14-11(8-13)9-17-20(14)10-15-18-19-16(25)21(15)12-4-2-1-3-5-12/h1-9H,10H2,(H,19,25)
InChIKeyGHJJILZLGVVWFP-UHFFFAOYSA-N
XLogP3.24
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}ethyl)-4-(3-methylphenyl)-5-sulfanyl-4H-1,2,4-triazole
CID 998946
2-benzyl-5-nitro-2H-indazole
CID 4653102
N,N-Dimethyl-2-(5-nitro-1H-indazol-1-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 215739
N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46934918
N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 122522726
1-Benzyl-5-nitro-1H-indazole
CID 21952082
1H-Indazole-1-ethanamine, N,N-dimethyl-5-nitro-
CID 215740
5-[5-(4-fluorophenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazol-4-yl]-1H-indazole
CID 140066102
5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 71654490
N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654491
N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654651
N-(4-chlorophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654652

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 71654654) is 3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc2c(cnn2Cc2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GHJJILZLGVVWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2S/c23-22(24)13-6-7-14-11(8-13)9-17-20(14)10-15-18-19-16(25)21(15)12-4-2-1-3-5-12/h1-9H,10H2,(H,19,25).
What are the key properties of 3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 352.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 71654654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).