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

C17H26N4 — CID 103777679

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine
SMILESCCCCCC(NCc1nncn1CC)c1ccccc1
InChIInChI=1S/C17H26N4/c1-3-5-7-12-16(15-10-8-6-9-11-15)18-13-17-20-19-14-21(17)4-2/h6,8-11,14,16,18H,3-5,7,12-13H2,1-2H3
InChIKeyWKILRZXDVNBGKT-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.71
Rot. Bonds9

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine (PubChem CID 103777679) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine
PubChem CID103777679
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine
SMILESCCCCCC(NCc1nncn1CC)c1ccccc1
InChIInChI=1S/C17H26N4/c1-3-5-7-12-16(15-10-8-6-9-11-15)18-13-17-20-19-14-21(17)4-2/h6,8-11,14,16,18H,3-5,7,12-13H2,1-2H3
InChIKeyWKILRZXDVNBGKT-UHFFFAOYSA-N
XLogP3.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine
CID 103777665
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methylphenyl)propan-1-amine
CID 103777529
1-(4-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 103777663
1-(1,3-diphenylpropyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51122173
(3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
CID 95155438
N-pentyl-1-phenyldecan-1-amine
CID 10380274
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 119855008
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
CID 106301790
4-[(1-phenylhexylamino)methyl]phenol
CID 115715711
N-[(3-ethylimidazol-4-yl)methyl]-1-phenylbutan-1-amine
CID 66132973
1-cyclopropyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 115769824
N-(2,2-dimethylpropyl)-1-phenylhexan-1-amine
CID 63452356

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine (CID 103777679) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine is CCCCCC(NCc1nncn1CC)c1ccccc1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine?
The InChIKey is WKILRZXDVNBGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-3-5-7-12-16(15-10-8-6-9-11-15)18-13-17-20-19-14-21(17)4-2/h6,8-11,14,16,18H,3-5,7,12-13H2,1-2H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine has a molecular weight of 286.42 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine is sourced from PubChem (CID 103777679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).