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

C16H11BrN6O2S — CID 71654657

IUPAC4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2n[nH]c(=S)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C16H11BrN6O2S/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)
InChIKeyUNBJYZUBNYHUSF-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.00
Rot. Bonds4

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

4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 71654657) has the molecular formula C16H11BrN6O2S and a molecular weight of 431.28 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID71654657
Molecular FormulaC16H11BrN6O2S
Molecular Weight431.28 g/mol
Exact Mass429.98
IUPAC Name4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2n[nH]c(=S)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C16H11BrN6O2S/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)
InChIKeyUNBJYZUBNYHUSF-UHFFFAOYSA-N
XLogP4.00
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.00
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

5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 71654490
N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654651
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
1-(4-Bromophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
CID 139214179
4-(4-chlorophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 139214182
4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 139214183
3-[(5-nitroindol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 10736649
1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine
CID 30207315

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 71654657) is 4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc2c(cnn2Cc2n[nH]c(=S)n2-c2ccc(Br)cc2)c1.
What is the InChIKey of 4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UNBJYZUBNYHUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN6O2S/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-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 431.28 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 71654657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).