1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole

C16H16ClF2N5 — CID 118870070

IUPAC1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole
SMILESCC(C)c1nccn1Cc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1
InChIInChI=1S/C16H16ClF2N5/c1-10(2)16-20-5-6-23(16)8-11-9-24(22-21-11)12-3-4-14(17)13(7-12)15(18)19/h3-7,9-10,15H,8H2,1-2H3
InChIKeyPEDNWEQKMIWGBJ-UHFFFAOYSA-N
MW351.79 g/mol
LogP4.23
Rot. Bonds5

About 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole

1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole (PubChem CID 118870070) has the molecular formula C16H16ClF2N5 and a molecular weight of 351.79 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole
PubChem CID118870070
Molecular FormulaC16H16ClF2N5
Molecular Weight351.79 g/mol
Exact Mass351.11
IUPAC Name1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole
SMILESCC(C)c1nccn1Cc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1
InChIInChI=1S/C16H16ClF2N5/c1-10(2)16-20-5-6-23(16)8-11-9-24(22-21-11)12-3-4-14(17)13(7-12)15(18)19/h3-7,9-10,15H,8H2,1-2H3
InChIKeyPEDNWEQKMIWGBJ-UHFFFAOYSA-N
XLogP4.23
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole (CID 118870070) is 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole is CC(C)c1nccn1Cc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole?
The InChIKey is PEDNWEQKMIWGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N5/c1-10(2)16-20-5-6-23(16)8-11-9-24(22-21-11)12-3-4-14(17)13(7-12)15(18)19/h3-7,9-10,15H,8H2,1-2H3.
What are the key properties of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole?
1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole has a molecular weight of 351.79 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-propan-2-ylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).