1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole

C19H20N4O2 — CID 60617747

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C19H20N4O2/c1-19(2,3)16-8-4-14(5-9-16)12-22-13-20-18(21-22)15-6-10-17(11-7-15)23(24)25/h4-11,13H,12H2,1-3H3
InChIKeyKWRXAXKOGANOSG-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.20
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole

1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole (PubChem CID 60617747) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
PubChem CID60617747
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C19H20N4O2/c1-19(2,3)16-8-4-14(5-9-16)12-22-13-20-18(21-22)15-6-10-17(11-7-15)23(24)25/h4-11,13H,12H2,1-3H3
InChIKeyKWRXAXKOGANOSG-UHFFFAOYSA-N
XLogP4.20
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
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

1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
CID 115919393
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole
CID 53235874
propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate
CID 115601911
1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617632
N-ethyl-2-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]prop-2-en-1-amine
CID 103072949
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
(5R)-5-(4-tert-butylphenyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 7812605
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole (CID 60617747) is 1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole is CC(C)(C)c1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The InChIKey is KWRXAXKOGANOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-19(2,3)16-8-4-14(5-9-16)12-22-13-20-18(21-22)15-6-10-17(11-7-15)23(24)25/h4-11,13H,12H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole?
1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole has a molecular weight of 336.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 60617747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).