3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole

C18H13F2N5 — CID 56875789

IUPAC3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2ccc(-n3ccnc3-c3cccc(F)c3F)cc2)n[nH]1
InChIInChI=1S/C18H13F2N5/c1-11-22-17(24-23-11)12-5-7-13(8-6-12)25-10-9-21-18(25)14-3-2-4-15(19)16(14)20/h2-10H,1H3,(H,22,23,24)
InChIKeyDSHFEKVSLSLVDU-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.91
Rot. Bonds3

About 3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole

3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 56875789) has the molecular formula C18H13F2N5 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole
PubChem CID56875789
Molecular FormulaC18H13F2N5
Molecular Weight337.33 g/mol
Exact Mass337.11
IUPAC Name3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2ccc(-n3ccnc3-c3cccc(F)c3F)cc2)n[nH]1
InChIInChI=1S/C18H13F2N5/c1-11-22-17(24-23-11)12-5-7-13(8-6-12)25-10-9-21-18(25)14-3-2-4-15(19)16(14)20/h2-10H,1H3,(H,22,23,24)
InChIKeyDSHFEKVSLSLVDU-UHFFFAOYSA-N
XLogP3.91
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole (CID 56875789) is 3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(-c2ccc(-n3ccnc3-c3cccc(F)c3F)cc2)n[nH]1.
What is the InChIKey of 3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is DSHFEKVSLSLVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5/c1-11-22-17(24-23-11)12-5-7-13(8-6-12)25-10-9-21-18(25)14-3-2-4-15(19)16(14)20/h2-10H,1H3,(H,22,23,24).
What are the key properties of 3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole?
3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 337.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 56875789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).