N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide

C18H17N5O4 — CID 32574914

IUPACN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide
SMILESCCn1cnnc1-c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)c1
InChIInChI=1S/C18H17N5O4/c1-3-22-11-19-21-17(22)12-5-4-6-13(9-12)20-18(24)15-10-14(23(25)26)7-8-16(15)27-2/h4-11H,3H2,1-2H3,(H,20,24)
InChIKeyRAGJFWSUVULVDH-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.13
Rot. Bonds6

About N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide

N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide (PubChem CID 32574914) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide
PubChem CID32574914
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC NameN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide
SMILESCCn1cnnc1-c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)c1
InChIInChI=1S/C18H17N5O4/c1-3-22-11-19-21-17(22)12-5-4-6-13(9-12)20-18(24)15-10-14(23(25)26)7-8-16(15)27-2/h4-11H,3H2,1-2H3,(H,20,24)
InChIKeyRAGJFWSUVULVDH-UHFFFAOYSA-N
XLogP3.13
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-methoxybenzamide
CID 32572851
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,4-difluorobenzamide
CID 32581867
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 32582204
5-bromo-2-chloro-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 32581878
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 32579219
4-acetamido-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 32582091
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3,5-difluorobenzamide
CID 32572893
N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide
CID 46410238
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-methylthiophene-2-carboxamide
CID 32582171
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyridine-3-carboxamide
CID 32577899
(2E,4E)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]hexa-2,4-dienamide
CID 32581802
N-(3,4-dipropoxyphenyl)-2-methoxy-5-nitrobenzamide
CID 9376413

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide (CID 32574914) is N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide is CCn1cnnc1-c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)c1.
What is the InChIKey of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide?
The InChIKey is RAGJFWSUVULVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-3-22-11-19-21-17(22)12-5-4-6-13(9-12)20-18(24)15-10-14(23(25)26)7-8-16(15)27-2/h4-11H,3H2,1-2H3,(H,20,24).
What are the key properties of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide?
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide has a molecular weight of 367.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 32574914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).