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

C19H19N5O3 — CID 24983025

IUPACN-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O3/c1-19(2,3)14-6-4-5-7-15(14)22-18(25)13-8-9-16(17(10-13)24(26)27)23-12-20-11-21-23/h4-12H,1-3H3,(H,22,25)
InChIKeyKGVQQLHKHJJLDA-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.73
Rot. Bonds4

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

N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24983025) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24983025
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC NameN-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O3/c1-19(2,3)14-6-4-5-7-15(14)22-18(25)13-8-9-16(17(10-13)24(26)27)23-12-20-11-21-23/h4-12H,1-3H3,(H,22,25)
InChIKeyKGVQQLHKHJJLDA-UHFFFAOYSA-N
XLogP3.73
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24983025) is N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CC(C)(C)c1ccccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is KGVQQLHKHJJLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-19(2,3)14-6-4-5-7-15(14)22-18(25)13-8-9-16(17(10-13)24(26)27)23-12-20-11-21-23/h4-12H,1-3H3,(H,22,25).
What are the key properties of N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 365.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24983025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).