1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol

C14H17N5O4 — CID 5100215

IUPAC1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol
SMILESCC(=Nn1c(C(C)O)nnc1C(C)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N5O4/c1-8(11-5-4-6-12(7-11)19(22)23)17-18-13(9(2)20)15-16-14(18)10(3)21/h4-7,9-10,20-21H,1-3H3
InChIKeyPUKOSYJCLNPEBZ-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.57
Rot. Bonds5

About 1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol

1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol (PubChem CID 5100215) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol.

Molecular Properties

Compound Name1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol
PubChem CID5100215
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol
SMILESCC(=Nn1c(C(C)O)nnc1C(C)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N5O4/c1-8(11-5-4-6-12(7-11)19(22)23)17-18-13(9(2)20)15-16-14(18)10(3)21/h4-7,9-10,20-21H,1-3H3
InChIKeyPUKOSYJCLNPEBZ-UHFFFAOYSA-N
XLogP1.57
TPSA126.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N'-[(Z)-1-(3-nitrophenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351495
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
1-(3-nitrophenyl)ethenol
CID 12600881
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 6005779
1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene
CID 3956299
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(Z)-2-hydrazinyl-1-(3-nitrophenyl)prop-1-en-1-amine
CID 165401758
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol?
The IUPAC name of 1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol (CID 5100215) is 1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol.
What is the SMILES notation for 1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol?
The canonical SMILES for 1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol is CC(=Nn1c(C(C)O)nnc1C(C)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol?
The InChIKey is PUKOSYJCLNPEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-8(11-5-4-6-12(7-11)19(22)23)17-18-13(9(2)20)15-16-14(18)10(3)21/h4-7,9-10,20-21H,1-3H3.
What are the key properties of 1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol?
1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol has a molecular weight of 319.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol is sourced from PubChem (CID 5100215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).