2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate

C17H14N4O4 — CID 71917043

IUPAC2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(OCCc1ccccc1[N+](=O)[O-])c1cccc(-n2cncn2)c1
InChIInChI=1S/C17H14N4O4/c22-17(14-5-3-6-15(10-14)20-12-18-11-19-20)25-9-8-13-4-1-2-7-16(13)21(23)24/h1-7,10-12H,8-9H2
InChIKeyBZTVKZRVMFLKCP-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.58
Rot. Bonds6

About 2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate

2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate (PubChem CID 71917043) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate
PubChem CID71917043
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(OCCc1ccccc1[N+](=O)[O-])c1cccc(-n2cncn2)c1
InChIInChI=1S/C17H14N4O4/c22-17(14-5-3-6-15(10-14)20-12-18-11-19-20)25-9-8-13-4-1-2-7-16(13)21(23)24/h1-7,10-12H,8-9H2
InChIKeyBZTVKZRVMFLKCP-UHFFFAOYSA-N
XLogP2.58
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
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

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
CID 60541822
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126184966
N-(1-amino-2-methylpropan-2-yl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119524675
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole
CID 63812476
1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole
CID 133389749
1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
CID 58748366
2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351729
2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 71848845
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of 2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate (CID 71917043) is 2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for 2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for 2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate is O=C(OCCc1ccccc1[N+](=O)[O-])c1cccc(-n2cncn2)c1.
What is the InChIKey of 2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is BZTVKZRVMFLKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c22-17(14-5-3-6-15(10-14)20-12-18-11-19-20)25-9-8-13-4-1-2-7-16(13)21(23)24/h1-7,10-12H,8-9H2.
What are the key properties of 2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate?
2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 338.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)ethyl 3-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 71917043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).