3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide

C8H8N6O4 — CID 63577972

IUPAC3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide
SMILESNNC(=O)c1occc1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H8N6O4/c9-11-7(15)6-5(1-2-18-6)3-13-4-10-8(12-13)14(16)17/h1-2,4H,3,9H2,(H,11,15)
InChIKeyUJCMBZMHUCQVOV-UHFFFAOYSA-N
MW252.19 g/mol
LogP-0.57
Rot. Bonds4

About 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide

3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide (PubChem CID 63577972) has the molecular formula C8H8N6O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide
PubChem CID63577972
Molecular FormulaC8H8N6O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Name3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide
SMILESNNC(=O)c1occc1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H8N6O4/c9-11-7(15)6-5(1-2-18-6)3-13-4-10-8(12-13)14(16)17/h1-2,4H,3,9H2,(H,11,15)
InChIKeyUJCMBZMHUCQVOV-UHFFFAOYSA-N
XLogP-0.57
TPSA142.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide?
The IUPAC name of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide (CID 63577972) is 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide.
What is the SMILES notation for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide?
The canonical SMILES for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide is NNC(=O)c1occc1Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide?
The InChIKey is UJCMBZMHUCQVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O4/c9-11-7(15)6-5(1-2-18-6)3-13-4-10-8(12-13)14(16)17/h1-2,4H,3,9H2,(H,11,15).
What are the key properties of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide?
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide has a molecular weight of 252.19 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide is sourced from PubChem (CID 63577972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).