3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid

C48H40BCl2N19O4 — CID 160786158

IUPAC3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid
SMILESC.C.Clc1ccc2nnn(-c3ccc4nc[nH]c4c3)c2n1.O=[N+]([O-])c1ccc(Cl)nc1Nc1ccc2nc[nH]c2c1.OB(O)c1ccncc1.c1cc(-c2ccc3nnn(-c4ccc5nc[nH]c5c4)c3n2)ccn1
InChIInChI=1S/C17H11N7.C12H7ClN6.C12H8ClN5O2.C5H6BNO2.2CH4/c1-2-14-16(20-10-19-14)9-12(1)24-17-15(22-23-24)4-3-13(21-17)11-5-7-18-8-6-11;13-11-4-3-9-12(16-11)19(18-17-9)7-1-2-8-10(5-7)15-6-14-8;13-11-4-3-10(18(19)20)12(17-11)16-7-1-2-8-9(5-7)15-6-14-8;8-6(9)5-1-3-7-4-2-5;;/h1-10H,(H,19,20);1-6H,(H,14,15);1-6H,(H,14,15)(H,16,17);1-4,8-9H;2*1H4
InChIKeySBFRWTTUEHPWAK-UHFFFAOYSA-N
MW1028.69 g/mol
LogP8.40
Rot. Bonds7

About 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid

3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid (PubChem CID 160786158) has the molecular formula C48H40BCl2N19O4 and a molecular weight of 1028.69 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid
PubChem CID160786158
Molecular FormulaC48H40BCl2N19O4
Molecular Weight1028.69 g/mol
Exact Mass1027.30
IUPAC Name3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid
SMILESC.C.Clc1ccc2nnn(-c3ccc4nc[nH]c4c3)c2n1.O=[N+]([O-])c1ccc(Cl)nc1Nc1ccc2nc[nH]c2c1.OB(O)c1ccncc1.c1cc(-c2ccc3nnn(-c4ccc5nc[nH]c5c4)c3n2)ccn1
InChIInChI=1S/C17H11N7.C12H7ClN6.C12H8ClN5O2.C5H6BNO2.2CH4/c1-2-14-16(20-10-19-14)9-12(1)24-17-15(22-23-24)4-3-13(21-17)11-5-7-18-8-6-11;13-11-4-3-9-12(16-11)19(18-17-9)7-1-2-8-10(5-7)15-6-14-8;13-11-4-3-10(18(19)20)12(17-11)16-7-1-2-8-9(5-7)15-6-14-8;8-6(9)5-1-3-7-4-2-5;;/h1-10H,(H,19,20);1-6H,(H,14,15);1-6H,(H,14,15)(H,16,17);1-4,8-9H;2*1H4
InChIKeySBFRWTTUEHPWAK-UHFFFAOYSA-N
XLogP8.40
TPSA307.54 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001028.69
LogP ≤ 58.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid (CID 160786158) is 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid is C.C.Clc1ccc2nnn(-c3ccc4nc[nH]c4c3)c2n1.O=[N+]([O-])c1ccc(Cl)nc1Nc1ccc2nc[nH]c2c1.OB(O)c1ccncc1.c1cc(-c2ccc3nnn(-c4ccc5nc[nH]c5c4)c3n2)ccn1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid?
The InChIKey is SBFRWTTUEHPWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7.C12H7ClN6.C12H8ClN5O2.C5H6BNO2.2CH4/c1-2-14-16(20-10-19-14)9-12(1)24-17-15(22-23-24)4-3-13(21-17)11-5-7-18-8-6-11;13-11-4-3-9-12(16-11)19(18-17-9)7-1-2-8-10(5-7)15-6-14-8;13-11-4-3-10(18(19)20)12(17-11)16-7-1-2-8-9(5-7)15-6-14-8;8-6(9)5-1-3-7-4-2-5;;/h1-10H,(H,19,20);1-6H,(H,14,15);1-6H,(H,14,15)(H,16,17);1-4,8-9H;2*1H4.
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid?
3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid has a molecular weight of 1028.69 g/mol, XLogP of 8.40, 7 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-chlorotriazolo[4,5-b]pyridine;3-(3H-benzimidazol-5-yl)-5-pyridin-4-yltriazolo[4,5-b]pyridine;N-(6-chloro-3-nitro-2-pyridinyl)-3H-benzimidazol-5-amine;methane;pyridin-4-ylboronic acid is sourced from PubChem (CID 160786158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).