2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide

C13H17N5O2 — CID 115460131

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide
SMILESCCc1ccc(O)c(NC(=O)Cn2cc(CN)nn2)c1
InChIInChI=1S/C13H17N5O2/c1-2-9-3-4-12(19)11(5-9)15-13(20)8-18-7-10(6-14)16-17-18/h3-5,7,19H,2,6,8,14H2,1H3,(H,15,20)
InChIKeyJVFRQQIOINCBTE-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.64
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide (PubChem CID 115460131) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide
PubChem CID115460131
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide
SMILESCCc1ccc(O)c(NC(=O)Cn2cc(CN)nn2)c1
InChIInChI=1S/C13H17N5O2/c1-2-9-3-4-12(19)11(5-9)15-13(20)8-18-7-10(6-14)16-17-18/h3-5,7,19H,2,6,8,14H2,1H3,(H,15,20)
InChIKeyJVFRQQIOINCBTE-UHFFFAOYSA-N
XLogP0.64
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[(1S)-1-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-2-phenylethyl]triazol-1-yl]-4-methylpentanoic acid
CID 72192861
(2S)-N-hydroxy-2-[[1-(2-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]-4-methylpentanamide
CID 155529491
CD-Mono-IY-DP
CID 16129551
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900853
1-[2-(1-benzyltriazol-4-yl)ethyl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 124186860
CD-Mono-LY-DP
CID 16129545
CD-Mono-YI-DP
CID 16129557
N,1-bis[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 127037797
1-[(2-chlorophenyl)methyl]-N-(2-hydroxy-5-methylphenyl)triazole-4-carboxamide
CID 136117756
1-[(2-fluorophenyl)methyl]-N-(2-hydroxy-5-methylphenyl)triazole-4-carboxamide
CID 136169719
N-(2-hydroxy-5-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 136169720
N-(2-hydroxy-5-methylphenyl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
CID 136169721

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide (CID 115460131) is 2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide is CCc1ccc(O)c(NC(=O)Cn2cc(CN)nn2)c1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide?
The InChIKey is JVFRQQIOINCBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-2-9-3-4-12(19)11(5-9)15-13(20)8-18-7-10(6-14)16-17-18/h3-5,7,19H,2,6,8,14H2,1H3,(H,15,20).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide has a molecular weight of 275.31 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(5-ethyl-2-hydroxyphenyl)acetamide is sourced from PubChem (CID 115460131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).