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

C24H17N8O2+ — CID 153496956

IUPAC[3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium
SMILESC#Cc1cccc(C(=O)Nc2nc(NC(=O)c3cccc(N=[N+]=N)c3)nn2-c2ccccc2)c1
InChIInChI=1S/C24H16N8O2/c1-2-16-8-6-9-17(14-16)22(34)27-24-28-23(30-32(24)20-12-4-3-5-13-20)26-21(33)18-10-7-11-19(15-18)29-31-25/h1,3-15,25H,(H-,26,27,28,30,33,34)/p+1
InChIKeyACKRSRKHYJWNLO-UHFFFAOYSA-O
MW449.45 g/mol
LogP3.94
Rot. Bonds6

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

[3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium (PubChem CID 153496956) has the molecular formula C24H17N8O2+ and a molecular weight of 449.45 g/mol. Its IUPAC name is [3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium.

Molecular Properties

Compound Name[3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium
PubChem CID153496956
Molecular FormulaC24H17N8O2+
Molecular Weight449.45 g/mol
Exact Mass449.15
IUPAC Name[3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium
SMILESC#Cc1cccc(C(=O)Nc2nc(NC(=O)c3cccc(N=[N+]=N)c3)nn2-c2ccccc2)c1
InChIInChI=1S/C24H16N8O2/c1-2-16-8-6-9-17(14-16)22(34)27-24-28-23(30-32(24)20-12-4-3-5-13-20)26-21(33)18-10-7-11-19(15-18)29-31-25/h1,3-15,25H,(H-,26,27,28,30,33,34)/p+1
InChIKeyACKRSRKHYJWNLO-UHFFFAOYSA-O
XLogP3.94
TPSA139.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

azanium [4-[[5-[(4-ethynylbenzoyl)amino]-2-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanide
CID 161012194
N-(5-acetamido-1-phenyl-1,2,4-triazol-3-yl)benzamide
CID 134472153
N-[1-[4-(azetidin-1-yl)phenyl]-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-2-methylbenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 160751029
[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium
CID 176857977
3-ethynylbenzoic acid
CID 15897047
N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide
CID 146650316
4-(5-benzamido-2-phenyl-1,2,4-triazol-3-yl)-N-methylbenzamide
CID 134953915
N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 146650001
4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide
CID 159056238
N-[1-(4-chlorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
CID 146649862
N-(5-benzamido-2-phenyl-1,2,4-triazol-3-yl)furan-2-carboxamide;N-(5-benzamido-2-phenyl-1,2,4-triazol-3-yl)-3-nitrobenzamide;N-[5-[[(E)-3-phenylprop-2-enoyl]amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]benzamide
CID 161178902
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium?
The IUPAC name of [3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium (CID 153496956) is [3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium.
What is the SMILES notation for [3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium?
The canonical SMILES for [3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium is C#Cc1cccc(C(=O)Nc2nc(NC(=O)c3cccc(N=[N+]=N)c3)nn2-c2ccccc2)c1.
What is the InChIKey of [3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium?
The InChIKey is ACKRSRKHYJWNLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H16N8O2/c1-2-16-8-6-9-17(14-16)22(34)27-24-28-23(30-32(24)20-12-4-3-5-13-20)26-21(33)18-10-7-11-19(15-18)29-31-25/h1,3-15,25H,(H-,26,27,28,30,33,34)/p+1.
What are the key properties of [3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium?
[3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium has a molecular weight of 449.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[(3-ethynylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]imino-iminoazanium is sourced from PubChem (CID 153496956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).