1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide

C7H9N9O3 — CID 63578868

IUPAC1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCn2cnc([N+](=O)[O-])n2)nn1
InChIInChI=1S/C7H9N9O3/c8-10-6(17)5-3-14(13-11-5)1-2-15-4-9-7(12-15)16(18)19/h3-4H,1-2,8H2,(H,10,17)
InChIKeyFOKATDZQVHDJSW-UHFFFAOYSA-N
MW267.21 g/mol
LogP-1.92
Rot. Bonds5

About 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide

1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide (PubChem CID 63578868) has the molecular formula C7H9N9O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide
PubChem CID63578868
Molecular FormulaC7H9N9O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCn2cnc([N+](=O)[O-])n2)nn1
InChIInChI=1S/C7H9N9O3/c8-10-6(17)5-3-14(13-11-5)1-2-15-4-9-7(12-15)16(18)19/h3-4H,1-2,8H2,(H,10,17)
InChIKeyFOKATDZQVHDJSW-UHFFFAOYSA-N
XLogP-1.92
TPSA159.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
CID 104697400
1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581959
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate
CID 3156651
1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]triazole-4-carbohydrazide
CID 55214791
1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576810
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide
CID 63577972
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]triazole-4-carbohydrazide
CID 63573939
1-[2-(2-oxopiperidin-1-yl)ethyl]triazole-4-carbohydrazide
CID 63579377
1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581139
1-(2-prop-2-enoxyethyl)triazole-4-carbohydrazide
CID 63575951

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide (CID 63578868) is 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCn2cnc([N+](=O)[O-])n2)nn1.
What is the InChIKey of 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide?
The InChIKey is FOKATDZQVHDJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N9O3/c8-10-6(17)5-3-14(13-11-5)1-2-15-4-9-7(12-15)16(18)19/h3-4H,1-2,8H2,(H,10,17).
What are the key properties of 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide?
1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide has a molecular weight of 267.21 g/mol, XLogP of -1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63578868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).