(5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole

C10H12N4O3 — CID 92982302

IUPAC(5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole
SMILESCCO[C@H]1CN=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N4O3/c1-2-17-10-7-11-12-13(10)8-3-5-9(6-4-8)14(15)16/h3-6,10H,2,7H2,1H3/t10-/m0/s1
InChIKeyJFUPSNOWOQKVOO-JTQLQIEISA-N
MW236.23 g/mol
LogP2.14
Rot. Bonds4

About (5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole

(5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole (PubChem CID 92982302) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is (5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole.

Molecular Properties

Compound Name(5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole
PubChem CID92982302
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name(5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole
SMILESCCO[C@H]1CN=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N4O3/c1-2-17-10-7-11-12-13(10)8-3-5-9(6-4-8)14(15)16/h3-6,10H,2,7H2,1H3/t10-/m0/s1
InChIKeyJFUPSNOWOQKVOO-JTQLQIEISA-N
XLogP2.14
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.14
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

3-ethoxy-1-(4-nitrophenyl)piperidine
CID 75917775
5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 3077934
3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
CID 10105417
1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole
CID 12582044
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide
CID 58071323
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
(4Z)-2-ethoxy-4-[(4-nitrophenyl)methylidene]oxolane
CID 24776865
azane;1-ethyl-4-nitrobenzene
CID 19043225
[4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
CID 139708137
5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol
CID 5134021

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole?
The IUPAC name of (5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole (CID 92982302) is (5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole.
What is the SMILES notation for (5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole?
The canonical SMILES for (5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole is CCO[C@H]1CN=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole?
The InChIKey is JFUPSNOWOQKVOO-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12N4O3/c1-2-17-10-7-11-12-13(10)8-3-5-9(6-4-8)14(15)16/h3-6,10H,2,7H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole?
(5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole has a molecular weight of 236.23 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole is sourced from PubChem (CID 92982302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).