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

C16H11IN6O2S — CID 139214183

IUPAC4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2n[nH]c(=S)n2-c2ccc(I)cc2)c1
InChIInChI=1S/C16H11IN6O2S/c17-11-1-3-12(4-2-11)22-15(19-20-16(22)26)9-21-14-6-5-13(23(24)25)7-10(14)8-18-21/h1-8H,9H2,(H,20,26)
InChIKeyVZOGWGNMMCDFNU-UHFFFAOYSA-N
MW478.28 g/mol
LogP3.84
Rot. Bonds4

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

4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139214183) has the molecular formula C16H11IN6O2S and a molecular weight of 478.28 g/mol. Its IUPAC name is 4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID139214183
Molecular FormulaC16H11IN6O2S
Molecular Weight478.28 g/mol
Exact Mass477.97
IUPAC Name4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2n[nH]c(=S)n2-c2ccc(I)cc2)c1
InChIInChI=1S/C16H11IN6O2S/c17-11-1-3-12(4-2-11)22-15(19-20-16(22)26)9-21-14-6-5-13(23(24)25)7-10(14)8-18-21/h1-8H,9H2,(H,20,26)
InChIKeyVZOGWGNMMCDFNU-UHFFFAOYSA-N
XLogP3.84
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

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-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654653
3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 71654654
4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 71654655
4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 71654657
1-[[2-(5-Nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 139214176
1-(4-Methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
CID 139214177
1-(4-Iodophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
CID 139214181
4-(4-chlorophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 139214182
1-[[4-(4-Fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-nitroindazole
CID 2479726

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 139214183) is 4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc2c(cnn2Cc2n[nH]c(=S)n2-c2ccc(I)cc2)c1.
What is the InChIKey of 4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VZOGWGNMMCDFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN6O2S/c17-11-1-3-12(4-2-11)22-15(19-20-16(22)26)9-21-14-6-5-13(23(24)25)7-10(14)8-18-21/h1-8H,9H2,(H,20,26).
What are the key properties of 4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 478.28 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139214183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).