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

C16H13ClN4O3 — CID 43826463

IUPAC5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
SMILESCc1cc(-c2n[nH]c(COc3ccc(Cl)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O3/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)
InChIKeyJCDILWRWTIZHIN-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.92
Rot. Bonds5

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

5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 43826463) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
PubChem CID43826463
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
SMILESCc1cc(-c2n[nH]c(COc3ccc(Cl)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O3/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)
InChIKeyJCDILWRWTIZHIN-UHFFFAOYSA-N
XLogP3.92
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.92
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-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826467
5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole
CID 43826469
3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487064
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 43826594
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205
3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487127
3-(3-chloro-4-fluorophenyl)-5-(methoxymethyl)-1H-1,2,4-triazole
CID 119070580
5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole
CID 61278331
4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264640

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole (CID 43826463) is 5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole is Cc1cc(-c2n[nH]c(COc3ccc(Cl)cc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is JCDILWRWTIZHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/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-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole?
5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 344.76 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 43826463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).