N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine

C15H18N4 — CID 106225752

IUPACN-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C15H18N4/c1-3-8-13(4-2)16-11-14-15(18-19-17-14)12-9-6-5-7-10-12/h2,5-7,9-10,13,16H,3,8,11H2,1H3,(H,17,18,19)
InChIKeyRMLMTYPSGRLZEW-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.36
Rot. Bonds6

About N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine

N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine (PubChem CID 106225752) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine
PubChem CID106225752
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC NameN-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C15H18N4/c1-3-8-13(4-2)16-11-14-15(18-19-17-14)12-9-6-5-7-10-12/h2,5-7,9-10,13,16H,3,8,11H2,1H3,(H,17,18,19)
InChIKeyRMLMTYPSGRLZEW-UHFFFAOYSA-N
XLogP2.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-phenyl-2H-triazol-4-yl)methyl]pentan-3-amine
CID 63643657
(2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol
CID 98571652
1-ethoxy-N-[(5-phenyl-2H-triazol-4-yl)methyl]propan-2-amine
CID 63643148
1-methoxy-N-[(5-phenyl-2H-triazol-4-yl)methyl]propan-2-amine
CID 63644369
N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106227304
4-phenyl-5-propyl-2H-triazole
CID 66772707
N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine
CID 82709211
4-ethyl-5-phenyl-2H-triazole
CID 15501643
N-ethyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanamide
CID 63641906
2-ethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]hexan-1-amine
CID 63642785
N-[(5-phenyl-2H-triazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 63643841
methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate
CID 63643313

Frequently Asked Questions

What is the IUPAC name of N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine (CID 106225752) is N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1n[nH]nc1-c1ccccc1.
What is the InChIKey of N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine?
The InChIKey is RMLMTYPSGRLZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-3-8-13(4-2)16-11-14-15(18-19-17-14)12-9-6-5-7-10-12/h2,5-7,9-10,13,16H,3,8,11H2,1H3,(H,17,18,19).
What are the key properties of N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine?
N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine has a molecular weight of 254.34 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106225752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).