2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide

C13H17N5O — CID 115459911

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1cc(CN)nn1)c1ccccc1
InChIInChI=1S/C13H17N5O/c1-10(11-5-3-2-4-6-11)15-13(19)9-18-8-12(7-14)16-17-18/h2-6,8,10H,7,9,14H2,1H3,(H,15,19)/t10-/m1/s1
InChIKeyMNRPVCYIMQAUIT-SNVBAGLBSA-N
MW259.31 g/mol
LogP0.61
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 115459911) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID115459911
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1cc(CN)nn1)c1ccccc1
InChIInChI=1S/C13H17N5O/c1-10(11-5-3-2-4-6-11)15-13(19)9-18-8-12(7-14)16-17-18/h2-6,8,10H,7,9,14H2,1H3,(H,15,19)/t10-/m1/s1
InChIKeyMNRPVCYIMQAUIT-SNVBAGLBSA-N
XLogP0.61
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.61
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-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 115460194
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 115459468
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-[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
(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
N-[2-[4-(aminomethyl)triazol-1-yl]acetyl]benzamide
CID 62056005
N-[1-[2-oxo-2-(1-phenylethylamino)ethyl]triazol-4-yl]cyclobutanecarboxamide
CID 112520299
2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 167845747

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 115459911) is 2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)Cn1cc(CN)nn1)c1ccccc1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is MNRPVCYIMQAUIT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10(11-5-3-2-4-6-11)15-13(19)9-18-8-12(7-14)16-17-18/h2-6,8,10H,7,9,14H2,1H3,(H,15,19)/t10-/m1/s1.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 259.31 g/mol, XLogP of 0.61, 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-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 115459911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).