1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole

C17H16N4O3 — CID 124729801

IUPAC1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole
SMILESCO[C@H](Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)c1ccccc1
InChIInChI=1S/C17H16N4O3/c1-24-16(13-6-3-2-4-7-13)11-20-12-18-17(19-20)14-8-5-9-15(10-14)21(22)23/h2-10,12,16H,11H2,1H3/t16-/m1/s1
InChIKeyGTKFSLIBEGCWEP-MRXNPFEDSA-N
MW324.34 g/mol
LogP3.24
Rot. Bonds6

About 1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole

1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole (PubChem CID 124729801) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole
PubChem CID124729801
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole
SMILESCO[C@H](Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)c1ccccc1
InChIInChI=1S/C17H16N4O3/c1-24-16(13-6-3-2-4-7-13)11-20-12-18-17(19-20)14-8-5-9-15(10-14)21(22)23/h2-10,12,16H,11H2,1H3/t16-/m1/s1
InChIKeyGTKFSLIBEGCWEP-MRXNPFEDSA-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-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 71991583
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole
CID 52887226

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole (CID 124729801) is 1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole is CO[C@H](Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole?
The InChIKey is GTKFSLIBEGCWEP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-24-16(13-6-3-2-4-7-13)11-20-12-18-17(19-20)14-8-5-9-15(10-14)21(22)23/h2-10,12,16H,11H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole?
1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-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-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 124729801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).