N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide

C19H18ClN5O3 — CID 9246011

IUPACN-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(-c2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C19H18ClN5O3/c1-19(2,3)13-7-4-11(5-8-13)16-21-18(24-23-16)22-17(26)12-6-9-14(20)15(10-12)25(27)28/h4-10H,1-3H3,(H2,21,22,23,24,26)
InChIKeyOQMHODDYLXWGTD-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.58
Rot. Bonds4

About N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide

N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide (PubChem CID 9246011) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide
PubChem CID9246011
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC NameN-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(-c2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C19H18ClN5O3/c1-19(2,3)13-7-4-11(5-8-13)16-21-18(24-23-16)22-17(26)12-6-9-14(20)15(10-12)25(27)28/h4-10H,1-3H3,(H2,21,22,23,24,26)
InChIKeyOQMHODDYLXWGTD-UHFFFAOYSA-N
XLogP4.58
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide
CID 3113449
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide
CID 867878
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]naphthalene-2-carboxamide
CID 9247075
3-chloro-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzamide
CID 17410284
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide
CID 9246363
N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-2-fluorobenzamide
CID 9246070
N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide
CID 42686632
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
4-chloro-N-(4,6-dimethyl-2-pyridinyl)-3-nitrobenzamide
CID 3565218

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide (CID 9246011) is N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide is CC(C)(C)c1ccc(-c2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n[nH]2)cc1.
What is the InChIKey of N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide?
The InChIKey is OQMHODDYLXWGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-19(2,3)13-7-4-11(5-8-13)16-21-18(24-23-16)22-17(26)12-6-9-14(20)15(10-12)25(27)28/h4-10H,1-3H3,(H2,21,22,23,24,26).
What are the key properties of N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide?
N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide has a molecular weight of 399.84 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 9246011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).