3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole

C19H20N4O3 — CID 66487127

IUPAC3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2n[nH]c(COc3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H20N4O3/c1-19(2,3)14-9-7-13(8-10-14)18-20-17(21-22-18)12-26-16-6-4-5-15(11-16)23(24)25/h4-11H,12H2,1-3H3,(H,20,21,22)
InChIKeyGYNZGRAYDMKJKZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.26
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole (PubChem CID 66487127) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
PubChem CID66487127
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2n[nH]c(COc3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H20N4O3/c1-19(2,3)14-9-7-13(8-10-14)18-20-17(21-22-18)12-26-16-6-4-5-15(11-16)23(24)25/h4-11H,12H2,1-3H3,(H,20,21,22)
InChIKeyGYNZGRAYDMKJKZ-UHFFFAOYSA-N
XLogP4.26
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
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

3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487064
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole
CID 43826469
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 43826594
(S)-[5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine
CID 97287250
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 44517292
2-[(3-nitrophenoxy)methyl]-6-phenylpyridine
CID 14479979
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826463
5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826467

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole (CID 66487127) is 3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole is CC(C)(C)c1ccc(-c2n[nH]c(COc3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole?
The InChIKey is GYNZGRAYDMKJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-19(2,3)14-9-7-13(8-10-14)18-20-17(21-22-18)12-26-16-6-4-5-15(11-16)23(24)25/h4-11H,12H2,1-3H3,(H,20,21,22).
What are the key properties of 3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole has a molecular weight of 352.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 66487127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).