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

C17H14N6O2S — CID 71654491

IUPACN-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(Cn3ncc4cc([N+](=O)[O-])ccc43)s2)cc1
InChIInChI=1S/C17H14N6O2S/c1-11-2-4-13(5-3-11)19-17-21-20-16(26-17)10-22-15-7-6-14(23(24)25)8-12(15)9-18-22/h2-9H,10H2,1H3,(H,19,21)
InChIKeyZCJAEWTXNUYMOO-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.90
Rot. Bonds5

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

N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 71654491) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID71654491
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC NameN-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(Cn3ncc4cc([N+](=O)[O-])ccc43)s2)cc1
InChIInChI=1S/C17H14N6O2S/c1-11-2-4-13(5-3-11)19-17-21-20-16(26-17)10-22-15-7-6-14(23(24)25)8-12(15)9-18-22/h2-9H,10H2,1H3,(H,19,21)
InChIKeyZCJAEWTXNUYMOO-UHFFFAOYSA-N
XLogP3.90
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.90
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-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-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
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
1-(4-Methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
CID 139214177
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-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 71654491) is N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(Cn3ncc4cc([N+](=O)[O-])ccc43)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ZCJAEWTXNUYMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c1-11-2-4-13(5-3-11)19-17-21-20-16(26-17)10-22-15-7-6-14(23(24)25)8-12(15)9-18-22/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 366.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71654491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).