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

C13H16F3N5S — CID 86791161

IUPAC2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc(C(F)(F)F)c(CN2CCC(n3cncn3)CC2)s1
InChIInChI=1S/C13H16F3N5S/c1-9-19-12(13(14,15)16)11(22-9)6-20-4-2-10(3-5-20)21-8-17-7-18-21/h7-8,10H,2-6H2,1H3
InChIKeyVYRFGOVEASMWDO-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.90
Rot. Bonds3

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

2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 86791161) has the molecular formula C13H16F3N5S and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID86791161
Molecular FormulaC13H16F3N5S
Molecular Weight331.37 g/mol
Exact Mass331.11
IUPAC Name2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc(C(F)(F)F)c(CN2CCC(n3cncn3)CC2)s1
InChIInChI=1S/C13H16F3N5S/c1-9-19-12(13(14,15)16)11(22-9)6-20-4-2-10(3-5-20)21-8-17-7-18-21/h7-8,10H,2-6H2,1H3
InChIKeyVYRFGOVEASMWDO-UHFFFAOYSA-N
XLogP2.90
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole (CID 86791161) is 2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole is Cc1nc(C(F)(F)F)c(CN2CCC(n3cncn3)CC2)s1.
What is the InChIKey of 2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is VYRFGOVEASMWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5S/c1-9-19-12(13(14,15)16)11(22-9)6-20-4-2-10(3-5-20)21-8-17-7-18-21/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole?
2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 331.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 86791161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).