2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide

C18H16F3N5OS — CID 121021995

IUPAC2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1nnc2n1CC(C(F)(F)F)CC2)c1csc(-c2ccccc2)n1
InChIInChI=1S/C18H16F3N5OS/c19-18(20,21)12-6-7-14-24-25-15(26(14)9-12)8-22-16(27)13-10-28-17(23-13)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,22,27)
InChIKeySQXHSHFYLYKDFU-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.46
Rot. Bonds4

About 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide

2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 121021995) has the molecular formula C18H16F3N5OS and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID121021995
Molecular FormulaC18H16F3N5OS
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1nnc2n1CC(C(F)(F)F)CC2)c1csc(-c2ccccc2)n1
InChIInChI=1S/C18H16F3N5OS/c19-18(20,21)12-6-7-14-24-25-15(26(14)9-12)8-22-16(27)13-10-28-17(23-13)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,22,27)
InChIKeySQXHSHFYLYKDFU-UHFFFAOYSA-N
XLogP3.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide (CID 121021995) is 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1nnc2n1CC(C(F)(F)F)CC2)c1csc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SQXHSHFYLYKDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5OS/c19-18(20,21)12-6-7-14-24-25-15(26(14)9-12)8-22-16(27)13-10-28-17(23-13)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,22,27).
What are the key properties of 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 407.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 121021995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).