N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide

C17H19N5O — CID 17460824

IUPACN-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C17H19N5O/c1-3-22(4-2)14-8-6-13(7-9-14)18-17(23)12-5-10-15-16(11-12)20-21-19-15/h5-11H,3-4H2,1-2H3,(H,18,23)(H,19,20,21)
InChIKeyOEVLYDNRKYNTMD-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.06
Rot. Bonds5

About N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide

N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide (PubChem CID 17460824) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide
PubChem CID17460824
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C17H19N5O/c1-3-22(4-2)14-8-6-13(7-9-14)18-17(23)12-5-10-15-16(11-12)20-21-19-15/h5-11H,3-4H2,1-2H3,(H,18,23)(H,19,20,21)
InChIKeyOEVLYDNRKYNTMD-UHFFFAOYSA-N
XLogP3.06
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-propan-2-ylphenyl)-2H-benzotriazole-5-carboxamide
CID 27162728
N-(3,5-dimethylphenyl)-2H-benzotriazole-5-carboxamide
CID 17477354
N-[4-(trifluoromethyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 29406369
N-[4-(diethylamino)phenyl]-3-methylbenzamide
CID 835431
N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide
CID 110468853
N-[4-(diethylamino)phenyl]-3-(dimethylamino)benzamide
CID 8761945
N-[4-(diethylamino)phenyl]-3-iodobenzamide
CID 2665797
N-[3-(ethylcarbamoyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 167951994
3-amino-N-[4-(diethylamino)phenyl]-4-methylbenzamide
CID 28723656
N-quinolin-6-yl-2H-benzotriazole-5-carboxamide
CID 60555981
3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 66965268
3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
CID 109050428

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide (CID 17460824) is N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide is CCN(CC)c1ccc(NC(=O)c2ccc3n[nH]nc3c2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is OEVLYDNRKYNTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-3-22(4-2)14-8-6-13(7-9-14)18-17(23)12-5-10-15-16(11-12)20-21-19-15/h5-11H,3-4H2,1-2H3,(H,18,23)(H,19,20,21).
What are the key properties of N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide?
N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 17460824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).