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

C14H13Cl2F3N4O2S — CID 119103225

IUPAC2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)c1=O
InChIInChI=1S/C14H13Cl2F3N4O2S/c1-21-12(14(17,18)19)20-23(13(21)25)7-2-4-22(5-3-7)11(24)8-6-9(15)26-10(8)16/h6-7H,2-5H2,1H3
InChIKeyFGIVBMUSRVWUCM-UHFFFAOYSA-N
MW429.25 g/mol
LogP3.45
Rot. Bonds2

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

2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 119103225) has the molecular formula C14H13Cl2F3N4O2S and a molecular weight of 429.25 g/mol. Its IUPAC name is 2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID119103225
Molecular FormulaC14H13Cl2F3N4O2S
Molecular Weight429.25 g/mol
Exact Mass428.01
IUPAC Name2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)c1=O
InChIInChI=1S/C14H13Cl2F3N4O2S/c1-21-12(14(17,18)19)20-23(13(21)25)7-2-4-22(5-3-7)11(24)8-6-9(15)26-10(8)16/h6-7H,2-5H2,1H3
InChIKeyFGIVBMUSRVWUCM-UHFFFAOYSA-N
XLogP3.45
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 119103225) is 2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)c1=O.
What is the InChIKey of 2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is FGIVBMUSRVWUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F3N4O2S/c1-21-12(14(17,18)19)20-23(13(21)25)7-2-4-22(5-3-7)11(24)8-6-9(15)26-10(8)16/h6-7H,2-5H2,1H3.
What are the key properties of 2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 429.25 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 119103225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).