2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide

C13H16ClN5O — CID 115459468

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide
SMILESCC(NC(=O)Cn1cc(CN)nn1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN5O/c1-9(10-3-2-4-11(14)5-10)16-13(20)8-19-7-12(6-15)17-18-19/h2-5,7,9H,6,8,15H2,1H3,(H,16,20)
InChIKeyJXZFAQFQPBFNEA-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.27
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide (PubChem CID 115459468) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide
PubChem CID115459468
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide
SMILESCC(NC(=O)Cn1cc(CN)nn1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN5O/c1-9(10-3-2-4-11(14)5-10)16-13(20)8-19-7-12(6-15)17-18-19/h2-5,7,9H,6,8,15H2,1H3,(H,16,20)
InChIKeyJXZFAQFQPBFNEA-UHFFFAOYSA-N
XLogP1.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-(3-methylphenyl)ethyl]acetamide
CID 115460197
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911
1-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289951
2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 115460194
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 115459105
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide
CID 81086824
2-(benzotriazol-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8025608
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 115459139
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid
CID 113314112
2-[4-(aminomethyl)triazol-1-yl]-N-(1-hydroxy-3-methoxypropan-2-yl)acetamide
CID 106188363

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide (CID 115459468) is 2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide is CC(NC(=O)Cn1cc(CN)nn1)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide?
The InChIKey is JXZFAQFQPBFNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-9(10-3-2-4-11(14)5-10)16-13(20)8-19-7-12(6-15)17-18-19/h2-5,7,9H,6,8,15H2,1H3,(H,16,20).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide has a molecular weight of 293.76 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 115459468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).