N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C15H22N4O — CID 64548047

IUPACN-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCCOc1ccc(C(C)NCCCc2ncn[nH]2)cc1
InChIInChI=1S/C15H22N4O/c1-3-20-14-8-6-13(7-9-14)12(2)16-10-4-5-15-17-11-18-19-15/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,17,18,19)
InChIKeyOKZOVHICKKUPAS-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.49
Rot. Bonds8

About N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64548047) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64548047
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCCOc1ccc(C(C)NCCCc2ncn[nH]2)cc1
InChIInChI=1S/C15H22N4O/c1-3-20-14-8-6-13(7-9-14)12(2)16-10-4-5-15-17-11-18-19-15/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,17,18,19)
InChIKeyOKZOVHICKKUPAS-UHFFFAOYSA-N
XLogP2.49
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.49
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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Related Compounds

N-[1-(4-propan-2-yloxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548241
N-(1-naphthalen-2-ylethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547875
N-[1-(2-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517417
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 64548302
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517608
N-[1-(4-ethoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 54914008
N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547504
2-[[(1S)-1-(4-ethoxyphenyl)ethyl]amino]ethanol
CID 7446829
1-naphthalen-2-yl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548139
N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548472
N-[1-(4-ethoxyphenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43206881
1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548130

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64548047) is N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is CCOc1ccc(C(C)NCCCc2ncn[nH]2)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is OKZOVHICKKUPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-3-20-14-8-6-13(7-9-14)12(2)16-10-4-5-15-17-11-18-19-15/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,17,18,19).
What are the key properties of N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 274.37 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64548047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).