2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol

C16H25N5O — CID 125114243

IUPAC2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol
SMILESCCn1nc(CNCCCNCCO)c(-c2ccccc2)n1
InChIInChI=1S/C16H25N5O/c1-2-21-19-15(13-18-10-6-9-17-11-12-22)16(20-21)14-7-4-3-5-8-14/h3-5,7-8,17-18,22H,2,6,9-13H2,1H3
InChIKeyBZWZDPQGBXEOSJ-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.03
Rot. Bonds10

About 2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol

2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol (PubChem CID 125114243) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol
PubChem CID125114243
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol
SMILESCCn1nc(CNCCCNCCO)c(-c2ccccc2)n1
InChIInChI=1S/C16H25N5O/c1-2-21-19-15(13-18-10-6-9-17-11-12-22)16(20-21)14-7-4-3-5-8-14/h3-5,7-8,17-18,22H,2,6,9-13H2,1H3
InChIKeyBZWZDPQGBXEOSJ-UHFFFAOYSA-N
XLogP1.03
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393
N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine
CID 119027529
N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-2-methylpropan-1-amine
CID 94073987
(2S)-2-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]butan-1-ol
CID 51684343
4-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787438
N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine
CID 125114554
5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124800402
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879
5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114903
N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114510

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol?
The IUPAC name of 2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol (CID 125114243) is 2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol.
What is the SMILES notation for 2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol?
The canonical SMILES for 2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol is CCn1nc(CNCCCNCCO)c(-c2ccccc2)n1.
What is the InChIKey of 2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol?
The InChIKey is BZWZDPQGBXEOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-2-21-19-15(13-18-10-6-9-17-11-12-22)16(20-21)14-7-4-3-5-8-14/h3-5,7-8,17-18,22H,2,6,9-13H2,1H3.
What are the key properties of 2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol?
2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol has a molecular weight of 303.41 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol is sourced from PubChem (CID 125114243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).