1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole

C10H9N5O5 — CID 102593386

IUPAC1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole
SMILESCOc1c([N+](=O)[O-])cc(Cn2ccnn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O5/c1-20-10-8(14(16)17)4-7(5-9(10)15(18)19)6-13-3-2-11-12-13/h2-5H,6H2,1H3
InChIKeyYIEWRGFELMNVSX-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.15
Rot. Bonds5

About 1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole

1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole (PubChem CID 102593386) has the molecular formula C10H9N5O5 and a molecular weight of 279.21 g/mol. Its IUPAC name is 1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole.

Molecular Properties

Compound Name1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole
PubChem CID102593386
Molecular FormulaC10H9N5O5
Molecular Weight279.21 g/mol
Exact Mass279.06
IUPAC Name1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole
SMILESCOc1c([N+](=O)[O-])cc(Cn2ccnn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O5/c1-20-10-8(14(16)17)4-7(5-9(10)15(18)19)6-13-3-2-11-12-13/h2-5H,6H2,1H3
InChIKeyYIEWRGFELMNVSX-UHFFFAOYSA-N
XLogP1.15
TPSA126.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[(3,5-dinitrophenyl)methyl]triazole
CID 102593384
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
1-[(2-fluoro-4-nitrophenyl)methyl]triazole
CID 86816515
5-ethyl-2-methoxy-3-nitrobenzoyl chloride
CID 50882213
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
1-benzyltriazole
CID 141250243
4-methoxy-3,5-dinitrobenzohydrazide
CID 4298975
1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one
CID 125115055
4-methoxy-3-(triazol-1-ylmethyl)benzonitrile
CID 91649200
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
(1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone
CID 19000154

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole?
The IUPAC name of 1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole (CID 102593386) is 1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole.
What is the SMILES notation for 1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole?
The canonical SMILES for 1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole is COc1c([N+](=O)[O-])cc(Cn2ccnn2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole?
The InChIKey is YIEWRGFELMNVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O5/c1-20-10-8(14(16)17)4-7(5-9(10)15(18)19)6-13-3-2-11-12-13/h2-5H,6H2,1H3.
What are the key properties of 1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole?
1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole has a molecular weight of 279.21 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole is sourced from PubChem (CID 102593386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).