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

C15H11ClN4O3 — CID 66487064

IUPAC3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(OCc2nc(-c3ccc(Cl)cc3)n[nH]2)c1
InChIInChI=1S/C15H11ClN4O3/c16-11-6-4-10(5-7-11)15-17-14(18-19-15)9-23-13-3-1-2-12(8-13)20(21)22/h1-8H,9H2,(H,17,18,19)
InChIKeyWGKOCAMTXJPZEG-UHFFFAOYSA-N
MW330.73 g/mol
LogP3.61
Rot. Bonds5

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

3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole (PubChem CID 66487064) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
PubChem CID66487064
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(OCc2nc(-c3ccc(Cl)cc3)n[nH]2)c1
InChIInChI=1S/C15H11ClN4O3/c16-11-6-4-10(5-7-11)15-17-14(18-19-15)9-23-13-3-1-2-12(8-13)20(21)22/h1-8H,9H2,(H,17,18,19)
InChIKeyWGKOCAMTXJPZEG-UHFFFAOYSA-N
XLogP3.61
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.61
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-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487127
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
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
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826463
(S)-[5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine
CID 97287250
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine
CID 32702957
5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole
CID 43826469
2-[(3-nitrophenoxy)methyl]-6-phenylpyridine
CID 14479979
5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569318

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole (CID 66487064) is 3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole is O=[N+]([O-])c1cccc(OCc2nc(-c3ccc(Cl)cc3)n[nH]2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole?
The InChIKey is WGKOCAMTXJPZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c16-11-6-4-10(5-7-11)15-17-14(18-19-15)9-23-13-3-1-2-12(8-13)20(21)22/h1-8H,9H2,(H,17,18,19).
What are the key properties of 3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole?
3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole has a molecular weight of 330.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 66487064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).