2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole

C6H11ClN4O2 — CID 87805097

IUPAC2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
SMILESCCCCN1N=CN(Cl)C1[N+](=O)[O-]
InChIInChI=1S/C6H11ClN4O2/c1-2-3-4-10-6(11(12)13)9(7)5-8-10/h5-6H,2-4H2,1H3
InChIKeyFFXFSRUXKZGTCK-UHFFFAOYSA-N
MW206.63 g/mol
LogP1.06
Rot. Bonds4

About 2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole

2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole (PubChem CID 87805097) has the molecular formula C6H11ClN4O2 and a molecular weight of 206.63 g/mol. Its IUPAC name is 2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
PubChem CID87805097
Molecular FormulaC6H11ClN4O2
Molecular Weight206.63 g/mol
Exact Mass206.06
IUPAC Name2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
SMILESCCCCN1N=CN(Cl)C1[N+](=O)[O-]
InChIInChI=1S/C6H11ClN4O2/c1-2-3-4-10-6(11(12)13)9(7)5-8-10/h5-6H,2-4H2,1H3
InChIKeyFFXFSRUXKZGTCK-UHFFFAOYSA-N
XLogP1.06
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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 2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole (CID 87805097) is 2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole is CCCCN1N=CN(Cl)C1[N+](=O)[O-].
What is the InChIKey of 2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole?
The InChIKey is FFXFSRUXKZGTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN4O2/c1-2-3-4-10-6(11(12)13)9(7)5-8-10/h5-6H,2-4H2,1H3.
What are the key properties of 2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole?
2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole has a molecular weight of 206.63 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole is sourced from PubChem (CID 87805097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).