N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine

C16H25N5 — CID 63643476

IUPACN',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C16H25N5/c1-3-21(4-2)12-8-11-17-13-15-16(19-20-18-15)14-9-6-5-7-10-14/h5-7,9-10,17H,3-4,8,11-13H2,1-2H3,(H,18,19,20)
InChIKeyPZDGBVREOMRDSS-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.29
Rot. Bonds9

About N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine

N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine (PubChem CID 63643476) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine
PubChem CID63643476
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC NameN',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C16H25N5/c1-3-21(4-2)12-8-11-17-13-15-16(19-20-18-15)14-9-6-5-7-10-14/h5-7,9-10,17H,3-4,8,11-13H2,1-2H3,(H,18,19,20)
InChIKeyPZDGBVREOMRDSS-UHFFFAOYSA-N
XLogP2.29
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine (CID 63643476) is N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine is CCN(CC)CCCNCc1n[nH]nc1-c1ccccc1.
What is the InChIKey of N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine?
The InChIKey is PZDGBVREOMRDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-3-21(4-2)12-8-11-17-13-15-16(19-20-18-15)14-9-6-5-7-10-14/h5-7,9-10,17H,3-4,8,11-13H2,1-2H3,(H,18,19,20).
What are the key properties of N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine?
N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine has a molecular weight of 287.41 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 63643476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).