4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C22H16F3N5OS — CID 1243440

IUPAC4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C22H16F3N5OS/c23-22(24,25)17-5-4-6-18(13-17)26-20(31)16-11-9-15(10-12-16)14-32-21-27-28-29-30(21)19-7-2-1-3-8-19/h1-13H,14H2,(H,26,31)
InChIKeyDQGJZRQLKCBENG-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.23
Rot. Bonds6

About 4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 1243440) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID1243440
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C22H16F3N5OS/c23-22(24,25)17-5-4-6-18(13-17)26-20(31)16-11-9-15(10-12-16)14-32-21-27-28-29-30(21)19-7-2-1-3-8-19/h1-13H,14H2,(H,26,31)
InChIKeyDQGJZRQLKCBENG-UHFFFAOYSA-N
XLogP5.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 1243440) is 4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of 4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DQGJZRQLKCBENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c23-22(24,25)17-5-4-6-18(13-17)26-20(31)16-11-9-15(10-12-16)14-32-21-27-28-29-30(21)19-7-2-1-3-8-19/h1-13H,14H2,(H,26,31).
What are the key properties of 4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 455.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 1243440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).