5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide

C10H9N5O4 — CID 169403259

IUPAC5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O4/c1-19-7-3-5(2-6(4-7)15(17)18)8-9(10(11)16)13-14-12-8/h2-4H,1H3,(H2,11,16)(H,12,13,14)
InChIKeyHOMQRMJVBXQXGQ-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.49
Rot. Bonds4

About 5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide

5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide (PubChem CID 169403259) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is 5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide
PubChem CID169403259
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O4/c1-19-7-3-5(2-6(4-7)15(17)18)8-9(10(11)16)13-14-12-8/h2-4H,1H3,(H2,11,16)(H,12,13,14)
InChIKeyHOMQRMJVBXQXGQ-UHFFFAOYSA-N
XLogP0.49
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
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

5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404270
5-[4-(3-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169402846
5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402022
5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
CID 169402058
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
5-(3,5-dihydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402317
5-(3,5-difluorophenyl)-2H-triazole-4-carboxamide
CID 169402046
5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404108
5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
CID 169404274
5-(4,5-dihydroxy-2-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402791
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403799

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide (CID 169403259) is 5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide is COc1cc(-c2n[nH]nc2C(N)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
The InChIKey is HOMQRMJVBXQXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4/c1-19-7-3-5(2-6(4-7)15(17)18)8-9(10(11)16)13-14-12-8/h2-4H,1H3,(H2,11,16)(H,12,13,14).
What are the key properties of 5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide has a molecular weight of 263.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).