5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole

C15H17F2N5O — CID 167909165

IUPAC5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(-c2nc(-c3cc(C)n(C(F)F)n3)n(C(C)C)n2)o1
InChIInChI=1S/C15H17F2N5O/c1-8(2)21-14(11-7-9(3)22(19-11)15(16)17)18-13(20-21)12-6-5-10(4)23-12/h5-8,15H,1-4H3
InChIKeyPWYHWDKGBRUTAI-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.99
Rot. Bonds4

About 5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole

5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole (PubChem CID 167909165) has the molecular formula C15H17F2N5O and a molecular weight of 321.33 g/mol. Its IUPAC name is 5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole
PubChem CID167909165
Molecular FormulaC15H17F2N5O
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(-c2nc(-c3cc(C)n(C(F)F)n3)n(C(C)C)n2)o1
InChIInChI=1S/C15H17F2N5O/c1-8(2)21-14(11-7-9(3)22(19-11)15(16)17)18-13(20-21)12-6-5-10(4)23-12/h5-8,15H,1-4H3
InChIKeyPWYHWDKGBRUTAI-UHFFFAOYSA-N
XLogP3.99
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole (CID 167909165) is 5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole is Cc1ccc(-c2nc(-c3cc(C)n(C(F)F)n3)n(C(C)C)n2)o1.
What is the InChIKey of 5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole?
The InChIKey is PWYHWDKGBRUTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O/c1-8(2)21-14(11-7-9(3)22(19-11)15(16)17)18-13(20-21)12-6-5-10(4)23-12/h5-8,15H,1-4H3.
What are the key properties of 5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole?
5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole has a molecular weight of 321.33 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 167909165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).