N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine

C16H11IN6O2S — CID 71654653

IUPACN-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2nnc(Nc3ccc(I)cc3)s2)c1
InChIInChI=1S/C16H11IN6O2S/c17-11-1-3-12(4-2-11)19-16-21-20-15(26-16)9-22-14-6-5-13(23(24)25)7-10(14)8-18-22/h1-8H,9H2,(H,19,21)
InChIKeySPMDEOUQGDHSRV-UHFFFAOYSA-N
MW478.28 g/mol
LogP4.19
Rot. Bonds5

About N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine

N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 71654653) has the molecular formula C16H11IN6O2S and a molecular weight of 478.28 g/mol. Its IUPAC name is N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID71654653
Molecular FormulaC16H11IN6O2S
Molecular Weight478.28 g/mol
Exact Mass477.97
IUPAC NameN-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2nnc(Nc3ccc(I)cc3)s2)c1
InChIInChI=1S/C16H11IN6O2S/c17-11-1-3-12(4-2-11)19-16-21-20-15(26-16)9-22-14-6-5-13(23(24)25)7-10(14)8-18-22/h1-8H,9H2,(H,19,21)
InChIKeySPMDEOUQGDHSRV-UHFFFAOYSA-N
XLogP4.19
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

N-(1H-indazol-5-yl)-5-piperazin-2-yl-1,3,4-thiadiazol-2-amine
CID 122507454
N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 122522726
N-(1H-indazol-5-yl)-5-(3-piperazin-1-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 134392849
5-(3-aminophenyl)-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine
CID 134392859
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
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-Iodophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
CID 139214181
4-(4-iodophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 139214183

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 71654653) is N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccc2c(cnn2Cc2nnc(Nc3ccc(I)cc3)s2)c1.
What is the InChIKey of N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is SPMDEOUQGDHSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN6O2S/c17-11-1-3-12(4-2-11)19-16-21-20-15(26-16)9-22-14-6-5-13(23(24)25)7-10(14)8-18-22/h1-8H,9H2,(H,19,21).
What are the key properties of N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 478.28 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71654653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).