1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole

C21H18FN7 — CID 22380348

IUPAC1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole
SMILESCCn1c(Cc2ccnn2-c2cccc(F)c2)nc2cc(-n3cncn3)ccc21
InChIInChI=1S/C21H18FN7/c1-2-27-20-7-6-16(28-14-23-13-25-28)11-19(20)26-21(27)12-18-8-9-24-29(18)17-5-3-4-15(22)10-17/h3-11,13-14H,2,12H2,1H3
InChIKeyXAXXIWHWYNGKKE-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.55
Rot. Bonds5

About 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole

1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole (PubChem CID 22380348) has the molecular formula C21H18FN7 and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole
PubChem CID22380348
Molecular FormulaC21H18FN7
Molecular Weight387.42 g/mol
Exact Mass387.16
IUPAC Name1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole
SMILESCCn1c(Cc2ccnn2-c2cccc(F)c2)nc2cc(-n3cncn3)ccc21
InChIInChI=1S/C21H18FN7/c1-2-27-20-7-6-16(28-14-23-13-25-28)11-19(20)26-21(27)12-18-8-9-24-29(18)17-5-3-4-15(22)10-17/h3-11,13-14H,2,12H2,1H3
InChIKeyXAXXIWHWYNGKKE-UHFFFAOYSA-N
XLogP3.55
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole?
The IUPAC name of 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole (CID 22380348) is 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole.
What is the SMILES notation for 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole?
The canonical SMILES for 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole is CCn1c(Cc2ccnn2-c2cccc(F)c2)nc2cc(-n3cncn3)ccc21.
What is the InChIKey of 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole?
The InChIKey is XAXXIWHWYNGKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7/c1-2-27-20-7-6-16(28-14-23-13-25-28)11-19(20)26-21(27)12-18-8-9-24-29(18)17-5-3-4-15(22)10-17/h3-11,13-14H,2,12H2,1H3.
What are the key properties of 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole?
1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole has a molecular weight of 387.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole is sourced from PubChem (CID 22380348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).