azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide

C24H20N8O2 — CID 161012194

IUPACazanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide
SMILESC#Cc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(N=[N-])cc3)n(-c3ccccc3)n2)cc1.[NH4+]
InChIInChI=1S/C24H16N7O2.H3N/c1-2-16-8-10-17(11-9-16)21(32)26-23-28-24(31(30-23)20-6-4-3-5-7-20)27-22(33)18-12-14-19(29-25)15-13-18;/h1,3-15H,(H2,26,27,28,30,32,33);1H3/q-1;/p+1
InChIKeyLAOTXLQZJCIULW-UHFFFAOYSA-O
MW452.48 g/mol
LogP4.78
Rot. Bonds6

About azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide

azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide (PubChem CID 161012194) has the molecular formula C24H20N8O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide.

Molecular Properties

Compound Nameazanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide
PubChem CID161012194
Molecular FormulaC24H20N8O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Nameazanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide
SMILESC#Cc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(N=[N-])cc3)n(-c3ccccc3)n2)cc1.[NH4+]
InChIInChI=1S/C24H16N7O2.H3N/c1-2-16-8-10-17(11-9-16)21(32)26-23-28-24(31(30-23)20-6-4-3-5-7-20)27-22(33)18-12-14-19(29-25)15-13-18;/h1,3-15H,(H2,26,27,28,30,32,33);1H3/q-1;/p+1
InChIKeyLAOTXLQZJCIULW-UHFFFAOYSA-O
XLogP4.78
TPSA160.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide?
The IUPAC name of azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide (CID 161012194) is azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide.
What is the SMILES notation for azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide?
The canonical SMILES for azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide is C#Cc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(N=[N-])cc3)n(-c3ccccc3)n2)cc1.[NH4+].
What is the InChIKey of azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide?
The InChIKey is LAOTXLQZJCIULW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H16N7O2.H3N/c1-2-16-8-10-17(11-9-16)21(32)26-23-28-24(31(30-23)20-6-4-3-5-7-20)27-22(33)18-12-14-19(29-25)15-13-18;/h1,3-15H,(H2,26,27,28,30,32,33);1H3/q-1;/p+1.
What are the key properties of azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide?
azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide has a molecular weight of 452.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide is sourced from PubChem (CID 161012194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).