1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol

C17H16N4O4 — CID 71991583

IUPAC1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
SMILESCOc1cccc(C(O)Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C17H16N4O4/c1-25-15-7-3-4-12(9-15)16(22)10-20-11-18-17(19-20)13-5-2-6-14(8-13)21(23)24/h2-9,11,16,22H,10H2,1H3
InChIKeyPEYJTCFRQSSOBZ-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.60
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol

1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 71991583) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
PubChem CID71991583
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
SMILESCOc1cccc(C(O)Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C17H16N4O4/c1-25-15-7-3-4-12(9-15)16(22)10-20-11-18-17(19-20)13-5-2-6-14(8-13)21(23)24/h2-9,11,16,22H,10H2,1H3
InChIKeyPEYJTCFRQSSOBZ-UHFFFAOYSA-N
XLogP2.60
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 124729801
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-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411677
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
CID 97327246
1,3-dinitrobenzene;3-methoxyphenol
CID 174564755

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol (CID 71991583) is 1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol is COc1cccc(C(O)Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is PEYJTCFRQSSOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-25-15-7-3-4-12(9-15)16(22)10-20-11-18-17(19-20)13-5-2-6-14(8-13)21(23)24/h2-9,11,16,22H,10H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 340.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 71991583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).