5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole

C19H19ClN4O3 — CID 43826469

IUPAC5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(OCc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C19H19ClN4O3/c1-19(2,3)13-5-7-14(8-6-13)27-11-17-21-18(23-22-17)12-4-9-15(20)16(10-12)24(25)26/h4-10H,11H2,1-3H3,(H,21,22,23)
InChIKeyPMAHXZYUQAZNHU-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.91
Rot. Bonds5

About 5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole

5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 43826469) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole
PubChem CID43826469
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(OCc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C19H19ClN4O3/c1-19(2,3)13-5-7-14(8-6-13)27-11-17-21-18(23-22-17)12-4-9-15(20)16(10-12)24(25)26/h4-10H,11H2,1-3H3,(H,21,22,23)
InChIKeyPMAHXZYUQAZNHU-UHFFFAOYSA-N
XLogP4.91
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.91
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

5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826463
3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487127
5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826467
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
[4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol
CID 20751825
5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 43826594
3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487064
N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide
CID 9246011
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264640
3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487757

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole (CID 43826469) is 5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole is CC(C)(C)c1ccc(OCc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)n[nH]2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is PMAHXZYUQAZNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-19(2,3)13-5-7-14(8-6-13)27-11-17-21-18(23-22-17)12-4-9-15(20)16(10-12)24(25)26/h4-10H,11H2,1-3H3,(H,21,22,23).
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole?
5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 386.84 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 43826469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).