3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide

C22H16N6O3 — CID 24982429

IUPAC3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1cccc(/C=C/c2ccccn2)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N6O3/c29-22(17-8-10-20(21(13-17)28(30)31)27-15-23-14-25-27)26-19-6-3-4-16(12-19)7-9-18-5-1-2-11-24-18/h1-15H,(H,26,29)/b9-7+
InChIKeyZODUYYZWTJMKLK-VQHVLOKHSA-N
MW412.41 g/mol
LogP3.99
Rot. Bonds6

About 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide

3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24982429) has the molecular formula C22H16N6O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24982429
Molecular FormulaC22H16N6O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1cccc(/C=C/c2ccccn2)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N6O3/c29-22(17-8-10-20(21(13-17)28(30)31)27-15-23-14-25-27)26-19-6-3-4-16(12-19)7-9-18-5-1-2-11-24-18/h1-15H,(H,26,29)/b9-7+
InChIKeyZODUYYZWTJMKLK-VQHVLOKHSA-N
XLogP3.99
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 24982429) is 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide is O=C(Nc1cccc(/C=C/c2ccccn2)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is ZODUYYZWTJMKLK-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H16N6O3/c29-22(17-8-10-20(21(13-17)28(30)31)27-15-23-14-25-27)26-19-6-3-4-16(12-19)7-9-18-5-1-2-11-24-18/h1-15H,(H,26,29)/b9-7+.
What are the key properties of 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 412.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24982429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).