N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine

C11H23N5 — CID 165343772

IUPACN-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine
SMILESCNCCCc1nc(NC(C)(C)C)nn1C
InChIInChI=1S/C11H23N5/c1-11(2,3)14-10-13-9(16(5)15-10)7-6-8-12-4/h12H,6-8H2,1-5H3,(H,14,15)
InChIKeyBNNRBMBFUWCHEB-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.18
Rot. Bonds5

About N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine

N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine (PubChem CID 165343772) has the molecular formula C11H23N5 and a molecular weight of 225.34 g/mol. Its IUPAC name is N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine
PubChem CID165343772
Molecular FormulaC11H23N5
Molecular Weight225.34 g/mol
Exact Mass225.20
IUPAC NameN-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine
SMILESCNCCCc1nc(NC(C)(C)C)nn1C
InChIInChI=1S/C11H23N5/c1-11(2,3)14-10-13-9(16(5)15-10)7-6-8-12-4/h12H,6-8H2,1-5H3,(H,14,15)
InChIKeyBNNRBMBFUWCHEB-UHFFFAOYSA-N
XLogP1.18
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine?
The IUPAC name of N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine (CID 165343772) is N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine?
The canonical SMILES for N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine is CNCCCc1nc(NC(C)(C)C)nn1C.
What is the InChIKey of N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine?
The InChIKey is BNNRBMBFUWCHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5/c1-11(2,3)14-10-13-9(16(5)15-10)7-6-8-12-4/h12H,6-8H2,1-5H3,(H,14,15).
What are the key properties of N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine?
N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine has a molecular weight of 225.34 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-methyl-5-[3-(methylamino)propyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 165343772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).