1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole

C10H10N4O3 — CID 151375911

IUPAC1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole
SMILES[2H]C([2H])([2H])Oc1c(-c2ncn(C)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3/c1-13-6-11-10(12-13)7-4-3-5-8(14(15)16)9(7)17-2/h3-6H,1-2H3/i2D3
InChIKeyORKFSKCYGHODCE-BMSJAHLVSA-N
MW237.23 g/mol
LogP1.40
Rot. Bonds4

About 1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole

1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole (PubChem CID 151375911) has the molecular formula C10H10N4O3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole
PubChem CID151375911
Molecular FormulaC10H10N4O3
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole
SMILES[2H]C([2H])([2H])Oc1c(-c2ncn(C)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3/c1-13-6-11-10(12-13)7-4-3-5-8(14(15)16)9(7)17-2/h3-6H,1-2H3/i2D3
InChIKeyORKFSKCYGHODCE-BMSJAHLVSA-N
XLogP1.40
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.40
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-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline
CID 155639569
1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole
CID 170439732
5-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
CID 90142163
carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium
CID 158623427
4-(2-methoxy-3-nitrophenyl)benzaldehyde
CID 57483828
2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 113386736
4-(2-methoxy-3-nitrophenyl)-2,5-dimethyl-1,3-oxazole
CID 166130645
2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine
CID 171436794
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
CID 15141760
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
potassium 2-methoxy-3-nitrophenol
CID 67083613
1-methyl-3-(2-methylsulfonylphenyl)-1,2,4-triazole
CID 163359383

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole (CID 151375911) is 1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole is [2H]C([2H])([2H])Oc1c(-c2ncn(C)n2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole?
The InChIKey is ORKFSKCYGHODCE-BMSJAHLVSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-13-6-11-10(12-13)7-4-3-5-8(14(15)16)9(7)17-2/h3-6H,1-2H3/i2D3.
What are the key properties of 1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole?
1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole has a molecular weight of 237.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 151375911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).