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

C16H11BrN6O2S — CID 71654651

IUPACN-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2nnc(Nc3ccc(Br)cc3)s2)c1
InChIInChI=1S/C16H11BrN6O2S/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)
InChIKeyPHHVQQKZCNAKCU-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.35
Rot. Bonds5

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

N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 71654651) has the molecular formula C16H11BrN6O2S and a molecular weight of 431.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID71654651
Molecular FormulaC16H11BrN6O2S
Molecular Weight431.28 g/mol
Exact Mass429.98
IUPAC NameN-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2nnc(Nc3ccc(Br)cc3)s2)c1
InChIInChI=1S/C16H11BrN6O2S/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)
InChIKeyPHHVQQKZCNAKCU-UHFFFAOYSA-N
XLogP4.35
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 122522726
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-chlorophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654652
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-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 71654657
1-(4-Bromophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
CID 139214179
5-(3-bromophenyl)-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine
CID 122507479
N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 122522755
N-(1-methylindazol-5-yl)-5-phenyl-1,3,4-thiadiazol-2-amine
CID 134392822
ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 145146563

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 71654651) is N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccc2c(cnn2Cc2nnc(Nc3ccc(Br)cc3)s2)c1.
What is the InChIKey of N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PHHVQQKZCNAKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN6O2S/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-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 431.28 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71654651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).