2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide

C22H17F3N6O2S — CID 55961384

IUPAC2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)nc1)c1ccccc1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C22H17F3N6O2S/c23-22(24,25)14-33-20-11-10-15(12-26-20)27-21(32)17-8-4-5-9-18(17)34-13-19-28-29-30-31(19)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,27,32)
InChIKeyDWYNAKJBGLWPDT-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.54
Rot. Bonds8

About 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide

2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide (PubChem CID 55961384) has the molecular formula C22H17F3N6O2S and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
PubChem CID55961384
Molecular FormulaC22H17F3N6O2S
Molecular Weight486.48 g/mol
Exact Mass486.11
IUPAC Name2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)nc1)c1ccccc1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C22H17F3N6O2S/c23-22(24,25)14-33-20-11-10-15(12-26-20)27-21(32)17-8-4-5-9-18(17)34-13-19-28-29-30-31(19)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,27,32)
InChIKeyDWYNAKJBGLWPDT-UHFFFAOYSA-N
XLogP4.54
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(carbamoylamino)phenyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55523727
N-dibenzofuran-3-yl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55967239
2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 55714925
N-(3-cyanophenyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55405761
N-(2-methoxyethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 51217100
N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 112795860
N-(2-phenylethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55406223
N-(2-fluoro-5-methylphenyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55405666
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55678109
N-[(1-methylbenzimidazol-2-yl)methyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55494907
N-[(2R)-2-(ethylamino)propyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 120654010
N-[3-(1-phenylethoxy)propyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55556542

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The IUPAC name of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide (CID 55961384) is 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide.
What is the SMILES notation for 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide is O=C(Nc1ccc(OCC(F)(F)F)nc1)c1ccccc1SCc1nnnn1-c1ccccc1.
What is the InChIKey of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The InChIKey is DWYNAKJBGLWPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2S/c23-22(24,25)14-33-20-11-10-15(12-26-20)27-21(32)17-8-4-5-9-18(17)34-13-19-28-29-30-31(19)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,27,32).
What are the key properties of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide has a molecular weight of 486.48 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 55961384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).