N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine

C10H17N5O2 — CID 4563451

IUPACN-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine
SMILESCN(c1nc([N+](=O)[O-])nn1C)C1CCCCC1
InChIInChI=1S/C10H17N5O2/c1-13(8-6-4-3-5-7-8)10-11-9(15(16)17)12-14(10)2/h8H,3-7H2,1-2H3
InChIKeyMBQGSEKNRRUEKZ-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.49
Rot. Bonds3

About N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine

N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine (PubChem CID 4563451) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine
PubChem CID4563451
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC NameN-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine
SMILESCN(c1nc([N+](=O)[O-])nn1C)C1CCCCC1
InChIInChI=1S/C10H17N5O2/c1-13(8-6-4-3-5-7-8)10-11-9(15(16)17)12-14(10)2/h8H,3-7H2,1-2H3
InChIKeyMBQGSEKNRRUEKZ-UHFFFAOYSA-N
XLogP1.49
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine?
The IUPAC name of N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine (CID 4563451) is N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine.
What is the SMILES notation for N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine?
The canonical SMILES for N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine is CN(c1nc([N+](=O)[O-])nn1C)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine?
The InChIKey is MBQGSEKNRRUEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-13(8-6-4-3-5-7-8)10-11-9(15(16)17)12-14(10)2/h8H,3-7H2,1-2H3.
What are the key properties of N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine?
N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine has a molecular weight of 239.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N,2-dimethyl-5-nitro-1,2,4-triazol-3-amine is sourced from PubChem (CID 4563451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).