6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine

C14H9ClN6O2 — CID 82563704

IUPAC6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc3nc4cc(Cl)ccc4n3[nH]2)cc1
InChIInChI=1S/C14H9ClN6O2/c15-8-1-6-12-11(7-8)17-14-18-13(19-20(12)14)16-9-2-4-10(5-3-9)21(22)23/h1-7H,(H2,16,17,18,19)
InChIKeyXWUZEPUJZBXJOM-UHFFFAOYSA-N
MW328.72 g/mol
LogP3.52
Rot. Bonds3

About 6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine

6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine (PubChem CID 82563704) has the molecular formula C14H9ClN6O2 and a molecular weight of 328.72 g/mol. Its IUPAC name is 6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
PubChem CID82563704
Molecular FormulaC14H9ClN6O2
Molecular Weight328.72 g/mol
Exact Mass328.05
IUPAC Name6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc3nc4cc(Cl)ccc4n3[nH]2)cc1
InChIInChI=1S/C14H9ClN6O2/c15-8-1-6-12-11(7-8)17-14-18-13(19-20(12)14)16-9-2-4-10(5-3-9)21(22)23/h1-7H,(H2,16,17,18,19)
InChIKeyXWUZEPUJZBXJOM-UHFFFAOYSA-N
XLogP3.52
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
CID 82563964
6-chloro-N-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563719
6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563727
N-(3-bromophenyl)-6-chloro-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563731
N-(3,4-dichlorophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82564280
ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564034
6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563750
6-bromo-N-(2,5-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82564203
N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine
CID 127050339
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide
CID 70868027
CID 70381437
CID 70381437
1-N,4-N-bis(6-chloro-1H-benzimidazol-2-yl)benzene-1,4-diamine
CID 14688884

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The IUPAC name of 6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine (CID 82563704) is 6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine.
What is the SMILES notation for 6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The canonical SMILES for 6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine is O=[N+]([O-])c1ccc(Nc2nc3nc4cc(Cl)ccc4n3[nH]2)cc1.
What is the InChIKey of 6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The InChIKey is XWUZEPUJZBXJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6O2/c15-8-1-6-12-11(7-8)17-14-18-13(19-20(12)14)16-9-2-4-10(5-3-9)21(22)23/h1-7H,(H2,16,17,18,19).
What are the key properties of 6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine has a molecular weight of 328.72 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine is sourced from PubChem (CID 82563704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).