N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide

C13H13N5O — CID 115348507

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
SMILESNCC#Cc1ccc(NC(=O)Cn2ccnn2)cc1
InChIInChI=1S/C13H13N5O/c14-7-1-2-11-3-5-12(6-4-11)16-13(19)10-18-9-8-15-17-18/h3-6,8-9H,7,10,14H2,(H,16,19)
InChIKeyATWIZCWDIKDEBZ-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.23
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide

N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide (PubChem CID 115348507) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
PubChem CID115348507
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
SMILESNCC#Cc1ccc(NC(=O)Cn2ccnn2)cc1
InChIInChI=1S/C13H13N5O/c14-7-1-2-11-3-5-12(6-4-11)16-13(19)10-18-9-8-15-17-18/h3-6,8-9H,7,10,14H2,(H,16,19)
InChIKeyATWIZCWDIKDEBZ-UHFFFAOYSA-N
XLogP0.23
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-3-methylphenyl)-2-(triazol-1-yl)acetamide
CID 113290212
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
CID 115348490
N-(4-bromo-3-chlorophenyl)-2-(triazol-1-yl)acetamide
CID 103824714
N-(3-bromo-4-methylphenyl)-2-(triazol-1-yl)acetamide
CID 79832173
2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 113291668
N-(3,5-dichloro-4-hydroxyphenyl)-2-(triazol-1-yl)acetamide
CID 82885275
N-[3-(2-aminoethoxy)phenyl]-2-(triazol-1-yl)acetamide
CID 81479348
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-(tetrazol-1-yl)acetamide
CID 81288536
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methoxy-3-methylbutanamide
CID 103021938
N-(2,6-difluoro-3-pyridinyl)-2-(triazol-1-yl)acetamide
CID 103097798
N-[3-(methylaminomethyl)phenyl]-2-(triazol-1-yl)acetamide
CID 81481429
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide
CID 81281009

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide (CID 115348507) is N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide is NCC#Cc1ccc(NC(=O)Cn2ccnn2)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide?
The InChIKey is ATWIZCWDIKDEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c14-7-1-2-11-3-5-12(6-4-11)16-13(19)10-18-9-8-15-17-18/h3-6,8-9H,7,10,14H2,(H,16,19).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide?
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide has a molecular weight of 255.28 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide is sourced from PubChem (CID 115348507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).