5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole

C11H13F2N5 — CID 138380445

IUPAC5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole
SMILESCc1nc(CC2CC2(F)F)n(-c2cnn(C)c2)n1
InChIInChI=1S/C11H13F2N5/c1-7-15-10(3-8-4-11(8,12)13)18(16-7)9-5-14-17(2)6-9/h5-6,8H,3-4H2,1-2H3
InChIKeyABGKLCGAWMUKJJ-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.51
Rot. Bonds3

About 5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole

5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole (PubChem CID 138380445) has the molecular formula C11H13F2N5 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole
PubChem CID138380445
Molecular FormulaC11H13F2N5
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole
SMILESCc1nc(CC2CC2(F)F)n(-c2cnn(C)c2)n1
InChIInChI=1S/C11H13F2N5/c1-7-15-10(3-8-4-11(8,12)13)18(16-7)9-5-14-17(2)6-9/h5-6,8H,3-4H2,1-2H3
InChIKeyABGKLCGAWMUKJJ-UHFFFAOYSA-N
XLogP1.51
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole?
The IUPAC name of 5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole (CID 138380445) is 5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole is Cc1nc(CC2CC2(F)F)n(-c2cnn(C)c2)n1.
What is the InChIKey of 5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole?
The InChIKey is ABGKLCGAWMUKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5/c1-7-15-10(3-8-4-11(8,12)13)18(16-7)9-5-14-17(2)6-9/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole?
5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole has a molecular weight of 253.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluorocyclopropyl)methyl]-3-methyl-1-(1-methylpyrazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 138380445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).