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

C8H15N5O2 — CID 61387904

IUPAC2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine
SMILESCC(C)(C)NCCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H15N5O2/c1-8(2,3)10-4-5-12-6-9-7(11-12)13(14)15/h6,10H,4-5H2,1-3H3
InChIKeyMDJUQSSSCMOUIJ-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.57
Rot. Bonds4

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

2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine (PubChem CID 61387904) has the molecular formula C8H15N5O2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine
PubChem CID61387904
Molecular FormulaC8H15N5O2
Molecular Weight213.24 g/mol
Exact Mass213.12
IUPAC Name2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine
SMILESCC(C)(C)NCCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H15N5O2/c1-8(2,3)10-4-5-12-6-9-7(11-12)13(14)15/h6,10H,4-5H2,1-3H3
InChIKeyMDJUQSSSCMOUIJ-UHFFFAOYSA-N
XLogP0.57
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
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 2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine (CID 61387904) is 2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine is CC(C)(C)NCCn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine?
The InChIKey is MDJUQSSSCMOUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O2/c1-8(2,3)10-4-5-12-6-9-7(11-12)13(14)15/h6,10H,4-5H2,1-3H3.
What are the key properties of 2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine?
2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine has a molecular weight of 213.24 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine is sourced from PubChem (CID 61387904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).