2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline

C9H9N5O2 — CID 107351729

IUPAC2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1c(Cn2cncn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2/c10-9-7(4-13-6-11-5-12-13)2-1-3-8(9)14(15)16/h1-3,5-6H,4,10H2
InChIKeyFYYQLQZZCQYOHA-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.82
Rot. Bonds3

About 2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline

2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 107351729) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID107351729
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1c(Cn2cncn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2/c10-9-7(4-13-6-11-5-12-13)2-1-3-8(9)14(15)16/h1-3,5-6H,4,10H2
InChIKeyFYYQLQZZCQYOHA-UHFFFAOYSA-N
XLogP0.82
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351727
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline
CID 107351940
2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline
CID 107351714
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 117059008
2-nitro-6-(2,2,2-trifluoroethyl)aniline
CID 121415761
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418
2-nitro-6-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 107351631
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide
CID 22151116

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of 2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline (CID 107351729) is 2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for 2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for 2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline is Nc1c(Cn2cncn2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is FYYQLQZZCQYOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c10-9-7(4-13-6-11-5-12-13)2-1-3-8(9)14(15)16/h1-3,5-6H,4,10H2.
What are the key properties of 2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline?
2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 219.20 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 107351729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).