4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile

C10H5ClN4O3S — CID 80606130

IUPAC4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCc2nnc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H5ClN4O3S/c11-10-14-13-9(19-10)5-18-8-2-1-6(4-12)3-7(8)15(16)17/h1-3H,5H2
InChIKeyGJRKHCUBUKWTJQ-UHFFFAOYSA-N
MW296.70 g/mol
LogP2.55
Rot. Bonds4

About 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile

4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile (PubChem CID 80606130) has the molecular formula C10H5ClN4O3S and a molecular weight of 296.70 g/mol. Its IUPAC name is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
PubChem CID80606130
Molecular FormulaC10H5ClN4O3S
Molecular Weight296.70 g/mol
Exact Mass295.98
IUPAC Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCc2nnc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H5ClN4O3S/c11-10-14-13-9(19-10)5-18-8-2-1-6(4-12)3-7(8)15(16)17/h1-3H,5H2
InChIKeyGJRKHCUBUKWTJQ-UHFFFAOYSA-N
XLogP2.55
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.70
LogP ≤ 52.55
H-Bond Donors ≤ 50
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'}

Analyze 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile 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

2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole
CID 80607055
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62919934
4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile
CID 62468365
3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 115595414
4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
CID 112560732
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
CID 47458913
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile
CID 80872949
2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 56791153

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile (CID 80606130) is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile is N#Cc1ccc(OCc2nnc(Cl)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile?
The InChIKey is GJRKHCUBUKWTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN4O3S/c11-10-14-13-9(19-10)5-18-8-2-1-6(4-12)3-7(8)15(16)17/h1-3H,5H2.
What are the key properties of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile?
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile has a molecular weight of 296.70 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 80606130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).