5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole

C16H13BrN4O3 — CID 43826467

IUPAC5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
SMILESCc1cc(-c2n[nH]c(COc3ccc(Br)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrN4O3/c1-10-8-11(2-7-14(10)21(22)23)16-18-15(19-20-16)9-24-13-5-3-12(17)4-6-13/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyWSPSBKNFZZCUFZ-UHFFFAOYSA-N
MW389.21 g/mol
LogP4.03
Rot. Bonds5

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

5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 43826467) has the molecular formula C16H13BrN4O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
PubChem CID43826467
Molecular FormulaC16H13BrN4O3
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC Name5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
SMILESCc1cc(-c2n[nH]c(COc3ccc(Br)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrN4O3/c1-10-8-11(2-7-14(10)21(22)23)16-18-15(19-20-16)9-24-13-5-3-12(17)4-6-13/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyWSPSBKNFZZCUFZ-UHFFFAOYSA-N
XLogP4.03
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 54.03
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
5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 43826594
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-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487127
4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264640
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205
3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487064
3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487757
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole (CID 43826467) is 5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole is Cc1cc(-c2n[nH]c(COc3ccc(Br)cc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is WSPSBKNFZZCUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O3/c1-10-8-11(2-7-14(10)21(22)23)16-18-15(19-20-16)9-24-13-5-3-12(17)4-6-13/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of 5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole?
5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 389.21 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 43826467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).