2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol

C16H18N4O — CID 64547757

IUPAC2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol
SMILESCC(NCCc1ncn[nH]1)c1ccc2ccccc2c1O
InChIInChI=1S/C16H18N4O/c1-11(17-9-8-15-18-10-19-20-15)13-7-6-12-4-2-3-5-14(12)16(13)21/h2-7,10-11,17,21H,8-9H2,1H3,(H,18,19,20)
InChIKeyYQTOWAVKSTVYIW-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.56
Rot. Bonds5

About 2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol

2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol (PubChem CID 64547757) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol
PubChem CID64547757
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol
SMILESCC(NCCc1ncn[nH]1)c1ccc2ccccc2c1O
InChIInChI=1S/C16H18N4O/c1-11(17-9-8-15-18-10-19-20-15)13-7-6-12-4-2-3-5-14(12)16(13)21/h2-7,10-11,17,21H,8-9H2,1H3,(H,18,19,20)
InChIKeyYQTOWAVKSTVYIW-UHFFFAOYSA-N
XLogP2.56
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-2-yl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548139
2-[1-(2-thiophen-2-ylethylamino)ethyl]naphthalen-1-ol
CID 43195167
2-[1-[2-(dimethylamino)ethylamino]ethyl]naphthalen-1-ol
CID 16787222
N-(1-naphthalen-2-ylethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547875
2-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]naphthalen-1-ol
CID 61004067
1-(furan-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548319
2-[1-(2-methylsulfinylethylamino)ethyl]naphthalen-1-ol
CID 104582523
N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547504
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951
N-[2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]ethyl]methanesulfonamide
CID 43111802
2-[1-(4,4,4-trifluorobutylamino)ethyl]naphthalen-1-ol
CID 115516053
4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid
CID 60782934

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol?
The IUPAC name of 2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol (CID 64547757) is 2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol.
What is the SMILES notation for 2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol?
The canonical SMILES for 2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol is CC(NCCc1ncn[nH]1)c1ccc2ccccc2c1O.
What is the InChIKey of 2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol?
The InChIKey is YQTOWAVKSTVYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11(17-9-8-15-18-10-19-20-15)13-7-6-12-4-2-3-5-14(12)16(13)21/h2-7,10-11,17,21H,8-9H2,1H3,(H,18,19,20).
What are the key properties of 2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol?
2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol has a molecular weight of 282.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol is sourced from PubChem (CID 64547757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).