[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone

C13H16N4O — CID 116583159

IUPAC[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2cn(CCN)nn2)c1
InChIInChI=1S/C13H16N4O/c1-2-10-4-3-5-11(8-10)13(18)12-9-17(7-6-14)16-15-12/h3-5,8-9H,2,6-7,14H2,1H3
InChIKeyQOELTZQSXLRRKC-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.03
Rot. Bonds5

About [1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone

[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone (PubChem CID 116583159) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is [1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone
PubChem CID116583159
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2cn(CCN)nn2)c1
InChIInChI=1S/C13H16N4O/c1-2-10-4-3-5-11(8-10)13(18)12-9-17(7-6-14)16-15-12/h3-5,8-9H,2,6-7,14H2,1H3
InChIKeyQOELTZQSXLRRKC-UHFFFAOYSA-N
XLogP1.03
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
CID 116583008
[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone
CID 116583269
1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
CID 103236120
[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 167918466
(4-aminophenyl)-(3-ethylphenyl)methanone
CID 116548793
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522
1-(2-aminoethyl)-N-[(1S)-1-(3-methylphenyl)ethyl]triazole-4-carboxamide
CID 81360225
phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone
CID 102165093
[1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102709398
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 116583240

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone?
The IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone (CID 116583159) is [1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone.
What is the SMILES notation for [1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone?
The canonical SMILES for [1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone is CCc1cccc(C(=O)c2cn(CCN)nn2)c1.
What is the InChIKey of [1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone?
The InChIKey is QOELTZQSXLRRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-10-4-3-5-11(8-10)13(18)12-9-17(7-6-14)16-15-12/h3-5,8-9H,2,6-7,14H2,1H3.
What are the key properties of [1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone?
[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone has a molecular weight of 244.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone is sourced from PubChem (CID 116583159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).