5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C20H15ClN6 — CID 68587338

IUPAC5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESClCc1nc2ccc(-c3cccc4nc(Nc5ccccc5)nn34)cc2[nH]1
InChIInChI=1S/C20H15ClN6/c21-12-18-23-15-10-9-13(11-16(15)24-18)17-7-4-8-19-25-20(26-27(17)19)22-14-5-2-1-3-6-14/h1-11H,12H2,(H,22,26)(H,23,24)
InChIKeyPCVUDCWCZQUFGK-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.76
Rot. Bonds4

About 5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 68587338) has the molecular formula C20H15ClN6 and a molecular weight of 374.84 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID68587338
Molecular FormulaC20H15ClN6
Molecular Weight374.84 g/mol
Exact Mass374.10
IUPAC Name5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESClCc1nc2ccc(-c3cccc4nc(Nc5ccccc5)nn34)cc2[nH]1
InChIInChI=1S/C20H15ClN6/c21-12-18-23-15-10-9-13(11-16(15)24-18)17-7-4-8-19-25-20(26-27(17)19)22-14-5-2-1-3-6-14/h1-11H,12H2,(H,22,26)(H,23,24)
InChIKeyPCVUDCWCZQUFGK-UHFFFAOYSA-N
XLogP4.76
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 68587338) is 5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine is ClCc1nc2ccc(-c3cccc4nc(Nc5ccccc5)nn34)cc2[nH]1.
What is the InChIKey of 5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is PCVUDCWCZQUFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6/c21-12-18-23-15-10-9-13(11-16(15)24-18)17-7-4-8-19-25-20(26-27(17)19)22-14-5-2-1-3-6-14/h1-11H,12H2,(H,22,26)(H,23,24).
What are the key properties of 5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 374.84 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3H-benzimidazol-5-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 68587338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).