N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide

C11H11N7O — CID 61342677

IUPACN-(2-azidoethyl)-2-phenyltriazole-4-carboxamide
SMILES[N-]=[N+]=NCCNC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H11N7O/c12-17-14-7-6-13-11(19)10-8-15-18(16-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,19)
InChIKeyUVUNOIPFCGIYGB-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.31
Rot. Bonds5

About N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide

N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide (PubChem CID 61342677) has the molecular formula C11H11N7O and a molecular weight of 257.26 g/mol. Its IUPAC name is N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-azidoethyl)-2-phenyltriazole-4-carboxamide
PubChem CID61342677
Molecular FormulaC11H11N7O
Molecular Weight257.26 g/mol
Exact Mass257.10
IUPAC NameN-(2-azidoethyl)-2-phenyltriazole-4-carboxamide
SMILES[N-]=[N+]=NCCNC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H11N7O/c12-17-14-7-6-13-11(19)10-8-15-18(16-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,19)
InChIKeyUVUNOIPFCGIYGB-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide
CID 63253686
N-hex-5-ynyl-2-phenyltriazole-4-carboxamide
CID 103758153
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide
CID 46474779
2-phenyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride
CID 119448479
N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide
CID 119101235
N-(2-azidoethyl)quinoxaline-2-carboxamide
CID 107356589
2-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 134036061
1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544026
N-[(4-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide
CID 9400525
2-phenyl-N-(2-piperidin-3-ylethyl)triazole-4-carboxamide;hydrochloride
CID 119558694
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-phenyltriazole-4-carboxamide
CID 18165130

Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide (CID 61342677) is N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide is [N-]=[N+]=NCCNC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide?
The InChIKey is UVUNOIPFCGIYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O/c12-17-14-7-6-13-11(19)10-8-15-18(16-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,19).
What are the key properties of N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide?
N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide has a molecular weight of 257.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 61342677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).