1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile

C19H11ClFN5 — CID 155531978

IUPAC1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile
SMILESN#Cc1cccc2c1nnn2Cc1ccc(-c2ccc(Cl)cc2F)nc1
InChIInChI=1S/C19H11ClFN5/c20-14-5-6-15(16(21)8-14)17-7-4-12(10-23-17)11-26-18-3-1-2-13(9-22)19(18)24-25-26/h1-8,10H,11H2
InChIKeyNYLIFXBAWWAPRT-UHFFFAOYSA-N
MW363.78 g/mol
LogP4.21
Rot. Bonds3

About 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile

1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile (PubChem CID 155531978) has the molecular formula C19H11ClFN5 and a molecular weight of 363.78 g/mol. Its IUPAC name is 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile
PubChem CID155531978
Molecular FormulaC19H11ClFN5
Molecular Weight363.78 g/mol
Exact Mass363.07
IUPAC Name1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile
SMILESN#Cc1cccc2c1nnn2Cc1ccc(-c2ccc(Cl)cc2F)nc1
InChIInChI=1S/C19H11ClFN5/c20-14-5-6-15(16(21)8-14)17-7-4-12(10-23-17)11-26-18-3-1-2-13(9-22)19(18)24-25-26/h1-8,10H,11H2
InChIKeyNYLIFXBAWWAPRT-UHFFFAOYSA-N
XLogP4.21
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile?
The IUPAC name of 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile (CID 155531978) is 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile.
What is the SMILES notation for 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile?
The canonical SMILES for 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile is N#Cc1cccc2c1nnn2Cc1ccc(-c2ccc(Cl)cc2F)nc1.
What is the InChIKey of 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile?
The InChIKey is NYLIFXBAWWAPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN5/c20-14-5-6-15(16(21)8-14)17-7-4-12(10-23-17)11-26-18-3-1-2-13(9-22)19(18)24-25-26/h1-8,10H,11H2.
What are the key properties of 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile?
1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile has a molecular weight of 363.78 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole-4-carbonitrile is sourced from PubChem (CID 155531978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).