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

C16H14ClF2N5 — CID 118870075

IUPAC1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole
SMILESFC(F)c1cc(-n2cc(Cn3ccnc3C3CC3)nn2)ccc1Cl
InChIInChI=1S/C16H14ClF2N5/c17-14-4-3-12(7-13(14)15(18)19)24-9-11(21-22-24)8-23-6-5-20-16(23)10-1-2-10/h3-7,9-10,15H,1-2,8H2
InChIKeyJLSQSDCBSROECG-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.98
Rot. Bonds5

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

1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole (PubChem CID 118870075) has the molecular formula C16H14ClF2N5 and a molecular weight of 349.77 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole
PubChem CID118870075
Molecular FormulaC16H14ClF2N5
Molecular Weight349.77 g/mol
Exact Mass349.09
IUPAC Name1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole
SMILESFC(F)c1cc(-n2cc(Cn3ccnc3C3CC3)nn2)ccc1Cl
InChIInChI=1S/C16H14ClF2N5/c17-14-4-3-12(7-13(14)15(18)19)24-9-11(21-22-24)8-23-6-5-20-16(23)10-1-2-10/h3-7,9-10,15H,1-2,8H2
InChIKeyJLSQSDCBSROECG-UHFFFAOYSA-N
XLogP3.98
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.98
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-cyclopropylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole (CID 118870075) is 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole is FC(F)c1cc(-n2cc(Cn3ccnc3C3CC3)nn2)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole?
The InChIKey is JLSQSDCBSROECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N5/c17-14-4-3-12(7-13(14)15(18)19)24-9-11(21-22-24)8-23-6-5-20-16(23)10-1-2-10/h3-7,9-10,15H,1-2,8H2.
What are the key properties of 1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole?
1-[4-chloro-3-(difluoromethyl)phenyl]-4-[(2-cyclopropylimidazol-1-yl)methyl]triazole has a molecular weight of 349.77 g/mol, XLogP of 3.98, 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-cyclopropylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).