2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine

C16H24ClN5 — CID 51039754

IUPAC2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine
SMILESCCN(CC)CC(Cn1cncn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClN5/c1-3-21(4-2)10-16(11-22-13-18-12-20-22)19-9-14-5-7-15(17)8-6-14/h5-8,12-13,16,19H,3-4,9-11H2,1-2H3
InChIKeyLXHMUOLCWYMGON-UHFFFAOYSA-N
MW321.86 g/mol
LogP2.43
Rot. Bonds9

About 2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine

2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine (PubChem CID 51039754) has the molecular formula C16H24ClN5 and a molecular weight of 321.86 g/mol. Its IUPAC name is 2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine
PubChem CID51039754
Molecular FormulaC16H24ClN5
Molecular Weight321.86 g/mol
Exact Mass321.17
IUPAC Name2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine
SMILESCCN(CC)CC(Cn1cncn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClN5/c1-3-21(4-2)10-16(11-22-13-18-12-20-22)19-9-14-5-7-15(17)8-6-14/h5-8,12-13,16,19H,3-4,9-11H2,1-2H3
InChIKeyLXHMUOLCWYMGON-UHFFFAOYSA-N
XLogP2.43
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine?
The IUPAC name of 2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine (CID 51039754) is 2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine.
What is the SMILES notation for 2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine?
The canonical SMILES for 2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine is CCN(CC)CC(Cn1cncn1)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine?
The InChIKey is LXHMUOLCWYMGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5/c1-3-21(4-2)10-16(11-22-13-18-12-20-22)19-9-14-5-7-15(17)8-6-14/h5-8,12-13,16,19H,3-4,9-11H2,1-2H3.
What are the key properties of 2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine?
2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine has a molecular weight of 321.86 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine is sourced from PubChem (CID 51039754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).