2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

C11H11N7O — CID 46318276

IUPAC2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILES[N-]=[N+]=NCC(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C11H11N7O/c12-17-14-5-11(19)16-10-3-1-9(2-4-10)6-18-8-13-7-15-18/h1-4,7-8H,5-6H2,(H,16,19)
InChIKeyIJTCIBMHJLVDBT-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.58
Rot. Bonds5

About 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (PubChem CID 46318276) has the molecular formula C11H11N7O and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
PubChem CID46318276
Molecular FormulaC11H11N7O
Molecular Weight257.26 g/mol
Exact Mass257.10
IUPAC Name2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILES[N-]=[N+]=NCC(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C11H11N7O/c12-17-14-5-11(19)16-10-3-1-9(2-4-10)6-18-8-13-7-15-18/h1-4,7-8H,5-6H2,(H,16,19)
InChIKeyIJTCIBMHJLVDBT-UHFFFAOYSA-N
XLogP1.58
TPSA108.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
3-(cyclopropylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 60867982
2-cyclopentyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86928588
4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 120564502
2-thiophen-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 36516876
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
2-azido-N-(4-propylphenyl)acetamide
CID 61374209
N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454
2-(3,4-dichlorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86929677
2-[4-(tetrazol-1-yl)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 78863578
N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669
N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 46958365

Frequently Asked Questions

What is the IUPAC name of 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (CID 46318276) is 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is [N-]=[N+]=NCC(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The InChIKey is IJTCIBMHJLVDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O/c12-17-14-5-11(19)16-10-3-1-9(2-4-10)6-18-8-13-7-15-18/h1-4,7-8H,5-6H2,(H,16,19).
What are the key properties of 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 257.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 46318276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).