bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone

C9H8F4N6O — CID 152534107

IUPACbis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone
SMILESCn1nc(C(=O)c2nn(C)nc2C(F)F)c(C(F)F)n1
InChIInChI=1S/C9H8F4N6O/c1-18-14-3(5(16-18)8(10)11)7(20)4-6(9(12)13)17-19(2)15-4/h8-9H,1-2H3
InChIKeyYKDIMWXYIZOPKB-UHFFFAOYSA-N
MW292.20 g/mol
LogP1.05
Rot. Bonds4

About bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone

bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone (PubChem CID 152534107) has the molecular formula C9H8F4N6O and a molecular weight of 292.20 g/mol. Its IUPAC name is bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Namebis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone
PubChem CID152534107
Molecular FormulaC9H8F4N6O
Molecular Weight292.20 g/mol
Exact Mass292.07
IUPAC Namebis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone
SMILESCn1nc(C(=O)c2nn(C)nc2C(F)F)c(C(F)F)n1
InChIInChI=1S/C9H8F4N6O/c1-18-14-3(5(16-18)8(10)11)7(20)4-6(9(12)13)17-19(2)15-4/h8-9H,1-2H3
InChIKeyYKDIMWXYIZOPKB-UHFFFAOYSA-N
XLogP1.05
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone?
The IUPAC name of bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone (CID 152534107) is bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone.
What is the SMILES notation for bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone?
The canonical SMILES for bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone is Cn1nc(C(=O)c2nn(C)nc2C(F)F)c(C(F)F)n1.
What is the InChIKey of bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone?
The InChIKey is YKDIMWXYIZOPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N6O/c1-18-14-3(5(16-18)8(10)11)7(20)4-6(9(12)13)17-19(2)15-4/h8-9H,1-2H3.
What are the key properties of bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone?
bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone has a molecular weight of 292.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone is sourced from PubChem (CID 152534107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).