2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide

C17H11ClN6O3S — CID 3447996

IUPAC2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide
SMILESCc1nnc2sc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)nn12
InChIInChI=1S/C17H11ClN6O3S/c1-9-20-21-17-23(9)22-16(28-17)10-2-4-11(5-3-10)19-15(25)13-8-12(24(26)27)6-7-14(13)18/h2-8H,1H3,(H,19,25)
InChIKeyNYQFCBJTTMZBMQ-UHFFFAOYSA-N
MW414.83 g/mol
LogP3.98
Rot. Bonds4

About 2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide

2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide (PubChem CID 3447996) has the molecular formula C17H11ClN6O3S and a molecular weight of 414.83 g/mol. Its IUPAC name is 2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide
PubChem CID3447996
Molecular FormulaC17H11ClN6O3S
Molecular Weight414.83 g/mol
Exact Mass414.03
IUPAC Name2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide
SMILESCc1nnc2sc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)nn12
InChIInChI=1S/C17H11ClN6O3S/c1-9-20-21-17-23(9)22-16(28-17)10-2-4-11(5-3-10)19-15(25)13-8-12(24(26)27)6-7-14(13)18/h2-8H,1H3,(H,19,25)
InChIKeyNYQFCBJTTMZBMQ-UHFFFAOYSA-N
XLogP3.98
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 53.98
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

5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 39380698
3-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
CID 4996596
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 2953584
2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3990260
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17111540
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide
CID 3307007
2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 1114790
2-chloro-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 78955439
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2-chloro-5-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16872961
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 3452050
2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3533997

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide (CID 3447996) is 2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide is Cc1nnc2sc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)nn12.
What is the InChIKey of 2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide?
The InChIKey is NYQFCBJTTMZBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN6O3S/c1-9-20-21-17-23(9)22-16(28-17)10-2-4-11(5-3-10)19-15(25)13-8-12(24(26)27)6-7-14(13)18/h2-8H,1H3,(H,19,25).
What are the key properties of 2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide?
2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide has a molecular weight of 414.83 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 3447996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).