N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline

C17H19N7 — CID 136678230

IUPACN,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2n[nH]c(-c3cccnc3)n2)cc1
InChIInChI=1S/C17H19N7/c1-3-24(4-2)15-9-7-14(8-10-15)20-22-17-19-16(21-23-17)13-6-5-11-18-12-13/h5-12H,3-4H2,1-2H3,(H,19,21,23)/b22-20+
InChIKeyKKEZTVNZZVFUAR-LSDHQDQOSA-N
MW321.39 g/mol
LogP4.13
Rot. Bonds6

About N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline

N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline (PubChem CID 136678230) has the molecular formula C17H19N7 and a molecular weight of 321.39 g/mol. Its IUPAC name is N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline
PubChem CID136678230
Molecular FormulaC17H19N7
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC NameN,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2n[nH]c(-c3cccnc3)n2)cc1
InChIInChI=1S/C17H19N7/c1-3-24(4-2)15-9-7-14(8-10-15)20-22-17-19-16(21-23-17)13-6-5-11-18-12-13/h5-12H,3-4H2,1-2H3,(H,19,21,23)/b22-20+
InChIKeyKKEZTVNZZVFUAR-LSDHQDQOSA-N
XLogP4.13
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline?
The IUPAC name of N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline (CID 136678230) is N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline is CCN(CC)c1ccc(/N=N/c2n[nH]c(-c3cccnc3)n2)cc1.
What is the InChIKey of N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline?
The InChIKey is KKEZTVNZZVFUAR-LSDHQDQOSA-N. The full InChI is InChI=1S/C17H19N7/c1-3-24(4-2)15-9-7-14(8-10-15)20-22-17-19-16(21-23-17)13-6-5-11-18-12-13/h5-12H,3-4H2,1-2H3,(H,19,21,23)/b22-20+.
What are the key properties of N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline?
N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline has a molecular weight of 321.39 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)diazenyl]aniline is sourced from PubChem (CID 136678230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).