2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole

C23H18N6O3 — CID 71732261

IUPAC2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Cn2cc(COc3ccccc3-c3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C23H18N6O3/c30-29(31)18-11-9-16(10-12-18)13-28-14-17(26-27-28)15-32-22-8-4-1-5-19(22)23-24-20-6-2-3-7-21(20)25-23/h1-12,14H,13,15H2,(H,24,25)
InChIKeyPNWJICYPNCBONZ-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.36
Rot. Bonds7

About 2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole

2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole (PubChem CID 71732261) has the molecular formula C23H18N6O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
PubChem CID71732261
Molecular FormulaC23H18N6O3
Molecular Weight426.44 g/mol
Exact Mass426.14
IUPAC Name2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Cn2cc(COc3ccccc3-c3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C23H18N6O3/c30-29(31)18-11-9-16(10-12-18)13-28-14-17(26-27-28)15-32-22-8-4-1-5-19(22)23-24-20-6-2-3-7-21(20)25-23/h1-12,14H,13,15H2,(H,24,25)
InChIKeyPNWJICYPNCBONZ-UHFFFAOYSA-N
XLogP4.36
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
CID 25255578
N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine
CID 162643587
4-[[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]-1-[(3-fluorophenyl)methyl]triazole
CID 122404078
2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline
CID 102045587
3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one
CID 163322871
1-benzyl-4-[(2-bromophenoxy)methyl]triazole
CID 132505108
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370288
2-[[4-(methoxymethyl)triazol-1-yl]methyl]-1H-benzimidazole
CID 139019671
4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 139050510
4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 155926428

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole (CID 71732261) is 2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole is O=[N+]([O-])c1ccc(Cn2cc(COc3ccccc3-c3nc4ccccc4[nH]3)nn2)cc1.
What is the InChIKey of 2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
The InChIKey is PNWJICYPNCBONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3/c30-29(31)18-11-9-16(10-12-18)13-28-14-17(26-27-28)15-32-22-8-4-1-5-19(22)23-24-20-6-2-3-7-21(20)25-23/h1-12,14H,13,15H2,(H,24,25).
What are the key properties of 2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole has a molecular weight of 426.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 71732261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).