4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine

C14H19N5O3 — CID 10267084

IUPAC4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine
SMILESCCC1N=NN(c2ccccc2[N+](=O)[O-])C1N1CCOCC1
InChIInChI=1S/C14H19N5O3/c1-2-11-14(17-7-9-22-10-8-17)18(16-15-11)12-5-3-4-6-13(12)19(20)21/h3-6,11,14H,2,7-10H2,1H3
InChIKeyUINHEOBTZFVABC-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.22
Rot. Bonds4

About 4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine

4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine (PubChem CID 10267084) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine.

Molecular Properties

Compound Name4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine
PubChem CID10267084
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine
SMILESCCC1N=NN(c2ccccc2[N+](=O)[O-])C1N1CCOCC1
InChIInChI=1S/C14H19N5O3/c1-2-11-14(17-7-9-22-10-8-17)18(16-15-11)12-5-3-4-6-13(12)19(20)21/h3-6,11,14H,2,7-10H2,1H3
InChIKeyUINHEOBTZFVABC-UHFFFAOYSA-N
XLogP2.22
TPSA83.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine?
The IUPAC name of 4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine (CID 10267084) is 4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine.
What is the SMILES notation for 4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine?
The canonical SMILES for 4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine is CCC1N=NN(c2ccccc2[N+](=O)[O-])C1N1CCOCC1.
What is the InChIKey of 4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine?
The InChIKey is UINHEOBTZFVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-2-11-14(17-7-9-22-10-8-17)18(16-15-11)12-5-3-4-6-13(12)19(20)21/h3-6,11,14H,2,7-10H2,1H3.
What are the key properties of 4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine?
4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine has a molecular weight of 305.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine is sourced from PubChem (CID 10267084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).