1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole

C12H12F2N4O3 — CID 100633700

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2ncn(CCOCC(F)F)n2)c1
InChIInChI=1S/C12H12F2N4O3/c13-11(14)7-21-5-4-17-8-15-12(16-17)9-2-1-3-10(6-9)18(19)20/h1-3,6,8,11H,4-5,7H2
InChIKeyXDBKCMOAGDNTHN-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.13
Rot. Bonds7

About 1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole

1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole (PubChem CID 100633700) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
PubChem CID100633700
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2ncn(CCOCC(F)F)n2)c1
InChIInChI=1S/C12H12F2N4O3/c13-11(14)7-21-5-4-17-8-15-12(16-17)9-2-1-3-10(6-9)18(19)20/h1-3,6,8,11H,4-5,7H2
InChIKeyXDBKCMOAGDNTHN-UHFFFAOYSA-N
XLogP2.13
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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-[(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
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902
1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 71991583
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617632
(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94555682
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine
CID 60524272
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 52516691

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole (CID 100633700) is 1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole is O=[N+]([O-])c1cccc(-c2ncn(CCOCC(F)F)n2)c1.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole?
The InChIKey is XDBKCMOAGDNTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c13-11(14)7-21-5-4-17-8-15-12(16-17)9-2-1-3-10(6-9)18(19)20/h1-3,6,8,11H,4-5,7H2.
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole?
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole has a molecular weight of 298.25 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 100633700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).