N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide

C16H11ClN8O3S — CID 108772677

IUPACN-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2csc3nc(Nc4ncnc(Cl)c4[N+](=O)[O-])nn23)cc1
InChIInChI=1S/C16H11ClN8O3S/c1-8(26)20-10-4-2-9(3-5-10)11-6-29-16-22-15(23-24(11)16)21-14-12(25(27)28)13(17)18-7-19-14/h2-7H,1H3,(H,20,26)(H,18,19,21,23)
InChIKeyMQADKDCBTNKVHX-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.51
Rot. Bonds5

About N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide

N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide (PubChem CID 108772677) has the molecular formula C16H11ClN8O3S and a molecular weight of 430.84 g/mol. Its IUPAC name is N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide
PubChem CID108772677
Molecular FormulaC16H11ClN8O3S
Molecular Weight430.84 g/mol
Exact Mass430.04
IUPAC NameN-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2csc3nc(Nc4ncnc(Cl)c4[N+](=O)[O-])nn23)cc1
InChIInChI=1S/C16H11ClN8O3S/c1-8(26)20-10-4-2-9(3-5-10)11-6-29-16-22-15(23-24(11)16)21-14-12(25(27)28)13(17)18-7-19-14/h2-7H,1H3,(H,20,26)(H,18,19,21,23)
InChIKeyMQADKDCBTNKVHX-UHFFFAOYSA-N
XLogP3.51
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728483
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-chlorobenzamide
CID 108752967
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-chlorophenyl)propanamide
CID 108729177
(2E,4E)-N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]hexa-2,4-dienamide
CID 108729170
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108729264
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-propan-2-ylbenzamide
CID 108729205
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methylbenzamide
CID 108729163
N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide
CID 108772640
N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide
CID 108752985
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-bromofuran-2-carboxamide
CID 108752976
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 108729261
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxybenzamide
CID 108752948

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide (CID 108772677) is N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2csc3nc(Nc4ncnc(Cl)c4[N+](=O)[O-])nn23)cc1.
What is the InChIKey of N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide?
The InChIKey is MQADKDCBTNKVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN8O3S/c1-8(26)20-10-4-2-9(3-5-10)11-6-29-16-22-15(23-24(11)16)21-14-12(25(27)28)13(17)18-7-19-14/h2-7H,1H3,(H,20,26)(H,18,19,21,23).
What are the key properties of N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide?
N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide has a molecular weight of 430.84 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide is sourced from PubChem (CID 108772677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).