1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole

C17H16N4O3 — CID 60617632

IUPAC1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
SMILESCc1cccc(OCCn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C17H16N4O3/c1-13-3-2-4-16(11-13)24-10-9-20-12-18-17(19-20)14-5-7-15(8-6-14)21(22)23/h2-8,11-12H,9-10H2,1H3
InChIKeySVJAJMLOTCIOTM-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.24
Rot. Bonds6

About 1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole

1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole (PubChem CID 60617632) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
PubChem CID60617632
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
SMILESCc1cccc(OCCn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C17H16N4O3/c1-13-3-2-4-16(11-13)24-10-9-20-12-18-17(19-20)14-5-7-15(8-6-14)21(22)23/h2-8,11-12H,9-10H2,1H3
InChIKeySVJAJMLOTCIOTM-UHFFFAOYSA-N
XLogP3.24
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617723
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617747
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
CID 115919393
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
CID 63540119

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole (CID 60617632) is 1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole is Cc1cccc(OCCn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole?
The InChIKey is SVJAJMLOTCIOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-13-3-2-4-16(11-13)24-10-9-20-12-18-17(19-20)14-5-7-15(8-6-14)21(22)23/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole?
1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole has a molecular weight of 324.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 60617632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).