2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine

C9H17N5O2 — CID 61387905

IUPAC2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine
SMILESCC(C)(C)NCCCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H17N5O2/c1-9(2,3)11-5-4-6-13-7-10-8(12-13)14(15)16/h7,11H,4-6H2,1-3H3
InChIKeyYJRMVRFLHUVSJY-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.96
Rot. Bonds5

About 2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine

2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine (PubChem CID 61387905) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine
PubChem CID61387905
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine
SMILESCC(C)(C)NCCCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H17N5O2/c1-9(2,3)11-5-4-6-13-7-10-8(12-13)14(15)16/h7,11H,4-6H2,1-3H3
InChIKeyYJRMVRFLHUVSJY-UHFFFAOYSA-N
XLogP0.96
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine (CID 61387905) is 2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine is CC(C)(C)NCCCn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine?
The InChIKey is YJRMVRFLHUVSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-9(2,3)11-5-4-6-13-7-10-8(12-13)14(15)16/h7,11H,4-6H2,1-3H3.
What are the key properties of 2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine?
2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine has a molecular weight of 227.27 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine is sourced from PubChem (CID 61387905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).