2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine

C16H25N5 — CID 51039753

IUPAC2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine
SMILESCCN(CC)CC(Cn1cncn1)NCc1ccccc1
InChIInChI=1S/C16H25N5/c1-3-20(4-2)11-16(12-21-14-17-13-19-21)18-10-15-8-6-5-7-9-15/h5-9,13-14,16,18H,3-4,10-12H2,1-2H3
InChIKeyRWPPQEUSXYRLGB-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.78
Rot. Bonds9

About 2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine

2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine (PubChem CID 51039753) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine
PubChem CID51039753
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine
SMILESCCN(CC)CC(Cn1cncn1)NCc1ccccc1
InChIInChI=1S/C16H25N5/c1-3-20(4-2)11-16(12-21-14-17-13-19-21)18-10-15-8-6-5-7-9-15/h5-9,13-14,16,18H,3-4,10-12H2,1-2H3
InChIKeyRWPPQEUSXYRLGB-UHFFFAOYSA-N
XLogP1.78
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine?
The IUPAC name of 2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine (CID 51039753) is 2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine.
What is the SMILES notation for 2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine?
The canonical SMILES for 2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine is CCN(CC)CC(Cn1cncn1)NCc1ccccc1.
What is the InChIKey of 2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine?
The InChIKey is RWPPQEUSXYRLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-3-20(4-2)11-16(12-21-14-17-13-19-21)18-10-15-8-6-5-7-9-15/h5-9,13-14,16,18H,3-4,10-12H2,1-2H3.
What are the key properties of 2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine?
2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine has a molecular weight of 287.41 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine is sourced from PubChem (CID 51039753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).