N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C15H10ClN7O6 — CID 2257411

IUPACN-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Oc2cncc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN7O6/c16-9-1-13(6-17-5-9)29-12-3-10(2-11(4-12)22(25)26)19-14(24)7-21-8-18-15(20-21)23(27)28/h1-6,8H,7H2,(H,19,24)
InChIKeyNROUDCOJHIJNCN-UHFFFAOYSA-N
MW419.74 g/mol
LogP2.57
Rot. Bonds7

About N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 2257411) has the molecular formula C15H10ClN7O6 and a molecular weight of 419.74 g/mol. Its IUPAC name is N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID2257411
Molecular FormulaC15H10ClN7O6
Molecular Weight419.74 g/mol
Exact Mass419.04
IUPAC NameN-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Oc2cncc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN7O6/c16-9-1-13(6-17-5-9)29-12-3-10(2-11(4-12)22(25)26)19-14(24)7-21-8-18-15(20-21)23(27)28/h1-6,8H,7H2,(H,19,24)
InChIKeyNROUDCOJHIJNCN-UHFFFAOYSA-N
XLogP2.57
TPSA168.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.74
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-(3-(3-chlorophenoxy)-5-nitrophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 1926302
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
CID 4564531
N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 2857823
2-(5-Methyl-3-nitro-1H-pyrazol-1-YL)-N-[3-nitro-5-(3-pyridyloxy)phenyl]acetamide
CID 3099446
N-(3-nitro-5-(3-pyridyloxy)phenyl)-2-(4-nitroimidazolyl)acetamide
CID 3103706
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19517636
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19523525
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19528917
N-[3-nitro-5-(pyridin-3-yloxy)phenyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 17023584
2-(4-chloro-5-methylpyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19520792
2-(4-chloro-3-methylpyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19521162
2-(3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19521727

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 2257411) is N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Oc2cncc(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is NROUDCOJHIJNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN7O6/c16-9-1-13(6-17-5-9)29-12-3-10(2-11(4-12)22(25)26)19-14(24)7-21-8-18-15(20-21)23(27)28/h1-6,8H,7H2,(H,19,24).
What are the key properties of N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 419.74 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-3-pyridinyl)oxy]-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 2257411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).