2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide

C26H22N12O — CID 164735948

IUPAC2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide
SMILES[H]/N=N/C(=C\Nc1cccc2[nH]cnc12)c1cc(C(=O)NCC)cc(-c2cn(-c3cccc4nc[nH]c34)nn2)n1
InChIInChI=1S/C26H22N12O/c1-2-28-26(39)15-9-19(21(35-27)11-29-16-5-3-6-17-24(16)32-13-30-17)34-20(10-15)22-12-38(37-36-22)23-8-4-7-18-25(23)33-14-31-18/h3-14,27,29H,2H2,1H3,(H,28,39)(H,30,32)(H,31,33)/b21-11-,35-27+
InChIKeyOUODASVWXPAAMP-WBVDZNCJSA-N
MW518.55 g/mol
LogP4.27
Rot. Bonds8

About 2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide

2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide (PubChem CID 164735948) has the molecular formula C26H22N12O and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide
PubChem CID164735948
Molecular FormulaC26H22N12O
Molecular Weight518.55 g/mol
Exact Mass518.20
IUPAC Name2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide
SMILES[H]/N=N/C(=C\Nc1cccc2[nH]cnc12)c1cc(C(=O)NCC)cc(-c2cn(-c3cccc4nc[nH]c34)nn2)n1
InChIInChI=1S/C26H22N12O/c1-2-28-26(39)15-9-19(21(35-27)11-29-16-5-3-6-17-24(16)32-13-30-17)34-20(10-15)22-12-38(37-36-22)23-8-4-7-18-25(23)33-14-31-18/h3-14,27,29H,2H2,1H3,(H,28,39)(H,30,32)(H,31,33)/b21-11-,35-27+
InChIKeyOUODASVWXPAAMP-WBVDZNCJSA-N
XLogP4.27
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid
CID 164735996
4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid
CID 164735953
(2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid
CID 164735992
4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid
CID 164735967
2-[(Z)-2-[1H-benzimidazol-4-yl(methyl)amino]-1-(methylideneamino)ethenyl]-N-ethyl-6-[(Z)-1-(methyldiazenyl)prop-1-enyl]pyridine-4-carboxamide
CID 170187388
2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid
CID 177154904
5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 155436742
2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid
CID 165025121
2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide
CID 177154997
N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide
CID 177155038
1-[2-[(2,6-difluorophenyl)methoxy]-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 68518230
N-(1H-benzimidazol-4-yl)-4-ethyl-3-methylsulfonylbenzamide
CID 75496781

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide?
The IUPAC name of 2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide (CID 164735948) is 2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide.
What is the SMILES notation for 2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide?
The canonical SMILES for 2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide is [H]/N=N/C(=C\Nc1cccc2[nH]cnc12)c1cc(C(=O)NCC)cc(-c2cn(-c3cccc4nc[nH]c34)nn2)n1.
What is the InChIKey of 2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide?
The InChIKey is OUODASVWXPAAMP-WBVDZNCJSA-N. The full InChI is InChI=1S/C26H22N12O/c1-2-28-26(39)15-9-19(21(35-27)11-29-16-5-3-6-17-24(16)32-13-30-17)34-20(10-15)22-12-38(37-36-22)23-8-4-7-18-25(23)33-14-31-18/h3-14,27,29H,2H2,1H3,(H,28,39)(H,30,32)(H,31,33)/b21-11-,35-27+.
What are the key properties of 2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide?
2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(1H-benzimidazol-4-ylamino)-1-diazenylethenyl]-6-[1-(3H-benzimidazol-4-yl)triazol-4-yl]-N-ethylpyridine-4-carboxamide is sourced from PubChem (CID 164735948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).