2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole

C18H11ClF2N8O — CID 162722291

IUPAC2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc5nc(Cl)[nH]c5c4)nn3)nc2)o1
InChIInChI=1S/C18H11ClF2N8O/c19-18-23-12-4-2-9(5-13(12)24-18)14-8-29(28-25-14)7-11-3-1-10(6-22-11)16-26-27-17(30-16)15(20)21/h1-6,8,15H,7H2,(H,23,24)
InChIKeyXZXKUPHQVYSICW-UHFFFAOYSA-N
MW428.79 g/mol
LogP3.91
Rot. Bonds5

About 2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole

2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 162722291) has the molecular formula C18H11ClF2N8O and a molecular weight of 428.79 g/mol. Its IUPAC name is 2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID162722291
Molecular FormulaC18H11ClF2N8O
Molecular Weight428.79 g/mol
Exact Mass428.07
IUPAC Name2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc5nc(Cl)[nH]c5c4)nn3)nc2)o1
InChIInChI=1S/C18H11ClF2N8O/c19-18-23-12-4-2-9(5-13(12)24-18)14-8-29(28-25-14)7-11-3-1-10(6-22-11)16-26-27-17(30-16)15(20)21/h1-6,8,15H,7H2,(H,23,24)
InChIKeyXZXKUPHQVYSICW-UHFFFAOYSA-N
XLogP3.91
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 162722291) is 2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc5nc(Cl)[nH]c5c4)nn3)nc2)o1.
What is the InChIKey of 2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is XZXKUPHQVYSICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N8O/c19-18-23-12-4-2-9(5-13(12)24-18)14-8-29(28-25-14)7-11-3-1-10(6-22-11)16-26-27-17(30-16)15(20)21/h1-6,8,15H,7H2,(H,23,24).
What are the key properties of 2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 428.79 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 162722291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).