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

C5H9ClN4O2 — CID 69382053

IUPAC3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN([N+](=O)[O-])C1Cl
InChIInChI=1S/C5H9ClN4O2/c1-2-3-8-5(6)9(4-7-8)10(11)12/h4-5H,2-3H2,1H3
InChIKeyBYSMDRDZAOZMSM-UHFFFAOYSA-N
MW192.61 g/mol
LogP0.67
Rot. Bonds3

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

3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole (PubChem CID 69382053) has the molecular formula C5H9ClN4O2 and a molecular weight of 192.61 g/mol. Its IUPAC name is 3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole
PubChem CID69382053
Molecular FormulaC5H9ClN4O2
Molecular Weight192.61 g/mol
Exact Mass192.04
IUPAC Name3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN([N+](=O)[O-])C1Cl
InChIInChI=1S/C5H9ClN4O2/c1-2-3-8-5(6)9(4-7-8)10(11)12/h4-5H,2-3H2,1H3
InChIKeyBYSMDRDZAOZMSM-UHFFFAOYSA-N
XLogP0.67
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.61
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-chloro-4-nitro-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole (CID 69382053) is 3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole is CCCN1N=CN([N+](=O)[O-])C1Cl.
What is the InChIKey of 3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole?
The InChIKey is BYSMDRDZAOZMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN4O2/c1-2-3-8-5(6)9(4-7-8)10(11)12/h4-5H,2-3H2,1H3.
What are the key properties of 3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole?
3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole has a molecular weight of 192.61 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69382053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).