propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate

C13H14N4O4 — CID 115601911

IUPACpropan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H14N4O4/c1-9(2)21-12(18)7-16-8-14-13(15-16)10-3-5-11(6-4-10)17(19)20/h3-6,8-9H,7H2,1-2H3
InChIKeyGZGBXNAIXJVONB-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.80
Rot. Bonds5

About propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate

propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate (PubChem CID 115601911) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate
PubChem CID115601911
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Namepropan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H14N4O4/c1-9(2)21-12(18)7-16-8-14-13(15-16)10-3-5-11(6-4-10)17(19)20/h3-6,8-9H,7H2,1-2H3
InChIKeyGZGBXNAIXJVONB-UHFFFAOYSA-N
XLogP1.80
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.80
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

(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
N-ethyl-2-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]prop-2-en-1-amine
CID 103072949
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
CID 115919393
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617723
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95383366
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617747
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 60617604
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate (CID 115601911) is propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate is CC(C)OC(=O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is GZGBXNAIXJVONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-9(2)21-12(18)7-16-8-14-13(15-16)10-3-5-11(6-4-10)17(19)20/h3-6,8-9H,7H2,1-2H3.
What are the key properties of propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate?
propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 290.28 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 115601911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).