N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine

C15H12N4O2S — CID 133319644

IUPACN-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
SMILESO=[N+]([O-])c1ccc(CNc2nc(-c3ccccc3)ns2)cc1
InChIInChI=1S/C15H12N4O2S/c20-19(21)13-8-6-11(7-9-13)10-16-15-17-14(18-22-15)12-4-2-1-3-5-12/h1-9H,10H2,(H,16,17,18)
InChIKeyONPXDRAHACFCAT-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.73
Rot. Bonds5

About N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine

N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine (PubChem CID 133319644) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
PubChem CID133319644
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC NameN-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
SMILESO=[N+]([O-])c1ccc(CNc2nc(-c3ccccc3)ns2)cc1
InChIInChI=1S/C15H12N4O2S/c20-19(21)13-8-6-11(7-9-13)10-16-15-17-14(18-22-15)12-4-2-1-3-5-12/h1-9H,10H2,(H,16,17,18)
InChIKeyONPXDRAHACFCAT-UHFFFAOYSA-N
XLogP3.73
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 86875112
3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65271572
methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate
CID 133317518
N-[(3-methylphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133316558
3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 133407141
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 86875113
3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65268596
N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine
CID 65269004
N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine
CID 171594917
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133406112
N-[(3-ethoxyphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133317329
N-[(4-nitrophenyl)methyl]quinazolin-2-amine
CID 114788894

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine (CID 133319644) is N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine is O=[N+]([O-])c1ccc(CNc2nc(-c3ccccc3)ns2)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The InChIKey is ONPXDRAHACFCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-19(21)13-8-6-11(7-9-13)10-16-15-17-14(18-22-15)12-4-2-1-3-5-12/h1-9H,10H2,(H,16,17,18).
What are the key properties of N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine has a molecular weight of 312.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133319644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).