N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline

C15H21N5 — CID 6858816

IUPACN-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline
SMILESCC(C)CCN(C)c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C15H21N5/c1-13(2)8-9-19(3)15-6-4-14(5-7-15)10-18-20-11-16-17-12-20/h4-7,10-13H,8-9H2,1-3H3/b18-10+
InChIKeyQHFNCOQJVLYKLP-VCHYOVAHSA-N
MW271.37 g/mol
LogP2.64
Rot. Bonds6

About N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline

N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline (PubChem CID 6858816) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline.

Molecular Properties

Compound NameN-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline
PubChem CID6858816
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC NameN-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline
SMILESCC(C)CCN(C)c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C15H21N5/c1-13(2)8-9-19(3)15-6-4-14(5-7-15)10-18-20-11-16-17-12-20/h4-7,10-13H,8-9H2,1-3H3/b18-10+
InChIKeyQHFNCOQJVLYKLP-VCHYOVAHSA-N
XLogP2.64
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
The IUPAC name of N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline (CID 6858816) is N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline.
What is the SMILES notation for N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
The canonical SMILES for N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline is CC(C)CCN(C)c1ccc(/C=N/n2cnnc2)cc1.
What is the InChIKey of N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
The InChIKey is QHFNCOQJVLYKLP-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H21N5/c1-13(2)8-9-19(3)15-6-4-14(5-7-15)10-18-20-11-16-17-12-20/h4-7,10-13H,8-9H2,1-3H3/b18-10+.
What are the key properties of N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline has a molecular weight of 271.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylbutyl)-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline is sourced from PubChem (CID 6858816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).