N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide

C17H13Cl2N5O3 — CID 100761249

IUPACN-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide
SMILESCc1c(-c2ccc(Cl)cc2)nnn1CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13Cl2N5O3/c1-10-17(11-2-4-12(18)5-3-11)21-22-23(10)9-16(25)20-13-6-7-14(19)15(8-13)24(26)27/h2-8H,9H2,1H3,(H,20,25)
InChIKeyUZAHOCRFJPJVTB-UHFFFAOYSA-N
MW406.23 g/mol
LogP4.11
Rot. Bonds5

About N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide

N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide (PubChem CID 100761249) has the molecular formula C17H13Cl2N5O3 and a molecular weight of 406.23 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide
PubChem CID100761249
Molecular FormulaC17H13Cl2N5O3
Molecular Weight406.23 g/mol
Exact Mass405.04
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide
SMILESCc1c(-c2ccc(Cl)cc2)nnn1CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13Cl2N5O3/c1-10-17(11-2-4-12(18)5-3-11)21-22-23(10)9-16(25)20-13-6-7-14(19)15(8-13)24(26)27/h2-8H,9H2,1H3,(H,20,25)
InChIKeyUZAHOCRFJPJVTB-UHFFFAOYSA-N
XLogP4.11
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.11
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'}

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Related Compounds

N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-chloro-3-nitrophenyl)-2-(4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 121064065
N-(4-chloro-3-nitrophenyl)-2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]acetamide
CID 24582205
2-(4-chloro-3-nitroanilino)-N-(4-methylphenyl)acetamide
CID 18078607
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 2617180
2-(4-bromopyrazol-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide
CID 47350216
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
N-(4-chloro-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 3128753
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
N-(4-chloro-3-nitrophenyl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 3258904
4-amino-N-(4-chloro-3-nitrophenyl)butanamide
CID 43708466
N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 51180240

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide (CID 100761249) is N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide is Cc1c(-c2ccc(Cl)cc2)nnn1CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide?
The InChIKey is UZAHOCRFJPJVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O3/c1-10-17(11-2-4-12(18)5-3-11)21-22-23(10)9-16(25)20-13-6-7-14(19)15(8-13)24(26)27/h2-8H,9H2,1H3,(H,20,25).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide has a molecular weight of 406.23 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[4-(4-chlorophenyl)-5-methyltriazol-1-yl]acetamide is sourced from PubChem (CID 100761249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).