2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole

C22H20F3N5OS — CID 159222570

IUPAC2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Cc1nc(C(F)(F)F)c(-c2ncn[nH]2)s1
InChIInChI=1S/C22H20F3N5OS/c1-21(2,3)14-8-4-5-9-15(14)31-20-13(7-6-10-26-20)11-16-29-18(22(23,24)25)17(32-16)19-27-12-28-30-19/h4-10,12H,11H2,1-3H3,(H,27,28,30)
InChIKeyKRWNXUUOVZHDCG-UHFFFAOYSA-N
MW459.50 g/mol
LogP6.02
Rot. Bonds5

About 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 159222570) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole
PubChem CID159222570
Molecular FormulaC22H20F3N5OS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Cc1nc(C(F)(F)F)c(-c2ncn[nH]2)s1
InChIInChI=1S/C22H20F3N5OS/c1-21(2,3)14-8-4-5-9-15(14)31-20-13(7-6-10-26-20)11-16-29-18(22(23,24)25)17(32-16)19-27-12-28-30-19/h4-10,12H,11H2,1-3H3,(H,27,28,30)
InChIKeyKRWNXUUOVZHDCG-UHFFFAOYSA-N
XLogP6.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole with MolForge

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Related Compounds

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-4-(ethoxymethyl)-5-phenyl-1,3-thiazole
CID 161170957
[2-(2-tert-butylphenoxy)-3-pyridinyl]methanol
CID 61255865
5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 59128919
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 143693019
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 59128790
4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine
CID 59128997
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-cyclopentyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 59129121
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine
CID 59128778
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine
CID 59129098
N-[[2-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]ethanamine
CID 62296366
5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine
CID 59128995
[2-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]phenyl]methanol
CID 59128999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole (CID 159222570) is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole is CC(C)(C)c1ccccc1Oc1ncccc1Cc1nc(C(F)(F)F)c(-c2ncn[nH]2)s1.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is KRWNXUUOVZHDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5OS/c1-21(2,3)14-8-4-5-9-15(14)31-20-13(7-6-10-26-20)11-16-29-18(22(23,24)25)17(32-16)19-27-12-28-30-19/h4-10,12H,11H2,1-3H3,(H,27,28,30).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole?
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 459.50 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 159222570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).