4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C12H14F3N7O2 — CID 122268719

IUPAC4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ncn[nH]3)CC2)c1=O
InChIInChI=1S/C12H14F3N7O2/c1-20-10(12(13,14)15)19-22(11(20)24)7-2-4-21(5-3-7)9(23)8-16-6-17-18-8/h6-7H,2-5H2,1H3,(H,16,17,18)
InChIKeyYFAOZSCRWGGTHT-UHFFFAOYSA-N
MW345.29 g/mol
LogP0.20
Rot. Bonds2

About 4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268719) has the molecular formula C12H14F3N7O2 and a molecular weight of 345.29 g/mol. Its IUPAC name is 4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268719
Molecular FormulaC12H14F3N7O2
Molecular Weight345.29 g/mol
Exact Mass345.12
IUPAC Name4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ncn[nH]3)CC2)c1=O
InChIInChI=1S/C12H14F3N7O2/c1-20-10(12(13,14)15)19-22(11(20)24)7-2-4-21(5-3-7)9(23)8-16-6-17-18-8/h6-7H,2-5H2,1H3,(H,16,17,18)
InChIKeyYFAOZSCRWGGTHT-UHFFFAOYSA-N
XLogP0.20
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268719) is 4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ncn[nH]3)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is YFAOZSCRWGGTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N7O2/c1-20-10(12(13,14)15)19-22(11(20)24)7-2-4-21(5-3-7)9(23)8-16-6-17-18-8/h6-7H,2-5H2,1H3,(H,16,17,18).
What are the key properties of 4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 345.29 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).