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

C6H12N4O2 — CID 69383723

IUPAC2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole
SMILESCCCN1C=NN(C)C1[N+](=O)[O-]
InChIInChI=1S/C6H12N4O2/c1-3-4-9-5-7-8(2)6(9)10(11)12/h5-6H,3-4H2,1-2H3
InChIKeyLNUKBXMSBGDUSH-UHFFFAOYSA-N
MW172.19 g/mol
LogP0.15
Rot. Bonds3

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

2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole (PubChem CID 69383723) has the molecular formula C6H12N4O2 and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole
PubChem CID69383723
Molecular FormulaC6H12N4O2
Molecular Weight172.19 g/mol
Exact Mass172.10
IUPAC Name2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole
SMILESCCCN1C=NN(C)C1[N+](=O)[O-]
InChIInChI=1S/C6H12N4O2/c1-3-4-9-5-7-8(2)6(9)10(11)12/h5-6H,3-4H2,1-2H3
InChIKeyLNUKBXMSBGDUSH-UHFFFAOYSA-N
XLogP0.15
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-nitro-4-propyl-3H-1,2,4-triazole?
The IUPAC name of 2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole (CID 69383723) is 2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole?
The canonical SMILES for 2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole is CCCN1C=NN(C)C1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole?
The InChIKey is LNUKBXMSBGDUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2/c1-3-4-9-5-7-8(2)6(9)10(11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole?
2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole has a molecular weight of 172.19 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-4-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69383723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).