3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide

C18H17N5O3 — CID 24979920

IUPAC3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCCCc1ccccc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O3/c24-18(20-10-4-7-14-5-2-1-3-6-14)15-8-9-16(17(11-15)23(25)26)22-13-19-12-21-22/h1-3,5-6,8-9,11-13H,4,7,10H2,(H,20,24)
InChIKeyQCRXTCJAFWOBDI-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.54
Rot. Bonds7

About 3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide

3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24979920) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24979920
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCCCc1ccccc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O3/c24-18(20-10-4-7-14-5-2-1-3-6-14)15-8-9-16(17(11-15)23(25)26)22-13-19-12-21-22/h1-3,5-6,8-9,11-13H,4,7,10H2,(H,20,24)
InChIKeyQCRXTCJAFWOBDI-UHFFFAOYSA-N
XLogP2.54
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide (CID 24979920) is 3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide is O=C(NCCCc1ccccc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is QCRXTCJAFWOBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-18(20-10-4-7-14-5-2-1-3-6-14)15-8-9-16(17(11-15)23(25)26)22-13-19-12-21-22/h1-3,5-6,8-9,11-13H,4,7,10H2,(H,20,24).
What are the key properties of 3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide?
3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 351.37 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24979920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).