4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole

C13H14N4O3 — CID 155435203

IUPAC4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole
SMILESCn1cnnc1C1(c2cccc([N+](=O)[O-])c2)CCOC1
InChIInChI=1S/C13H14N4O3/c1-16-9-14-15-12(16)13(5-6-20-8-13)10-3-2-4-11(7-10)17(18)19/h2-4,7,9H,5-6,8H2,1H3
InChIKeyATNZPCULPGQVFY-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.43
Rot. Bonds3

About 4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole

4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole (PubChem CID 155435203) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole
PubChem CID155435203
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole
SMILESCn1cnnc1C1(c2cccc([N+](=O)[O-])c2)CCOC1
InChIInChI=1S/C13H14N4O3/c1-16-9-14-15-12(16)13(5-6-20-8-13)10-3-2-4-11(7-10)17(18)19/h2-4,7,9H,5-6,8H2,1H3
InChIKeyATNZPCULPGQVFY-UHFFFAOYSA-N
XLogP1.43
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.43
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-[1-(3-bromophenyl)-3-fluoro-3-methylcyclobutyl]-4-methyl-1,2,4-triazole
CID 167506209
4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole
CID 171623213
4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
CID 178119708
4-methyl-3-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 115395412
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
CID 75497993
1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 66572942
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione
CID 166079463
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole (CID 155435203) is 4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole is Cn1cnnc1C1(c2cccc([N+](=O)[O-])c2)CCOC1.
What is the InChIKey of 4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole?
The InChIKey is ATNZPCULPGQVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-16-9-14-15-12(16)13(5-6-20-8-13)10-3-2-4-11(7-10)17(18)19/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole?
4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole has a molecular weight of 274.28 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole is sourced from PubChem (CID 155435203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).