2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C16H11ClF3N5OS — CID 1132116

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H11ClF3N5OS/c17-10-5-7-11(8-6-10)25-15(22-23-24-25)27-9-14(26)21-13-4-2-1-3-12(13)16(18,19)20/h1-8H,9H2,(H,21,26)
InChIKeyVRFKZJHZPWCKQH-UHFFFAOYSA-N
MW413.81 g/mol
LogP4.07
Rot. Bonds5

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 1132116) has the molecular formula C16H11ClF3N5OS and a molecular weight of 413.81 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID1132116
Molecular FormulaC16H11ClF3N5OS
Molecular Weight413.81 g/mol
Exact Mass413.03
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H11ClF3N5OS/c17-10-5-7-11(8-6-10)25-15(22-23-24-25)27-9-14(26)21-13-4-2-1-3-12(13)16(18,19)20/h1-8H,9H2,(H,21,26)
InChIKeyVRFKZJHZPWCKQH-UHFFFAOYSA-N
XLogP4.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 1132116) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VRFKZJHZPWCKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5OS/c17-10-5-7-11(8-6-10)25-15(22-23-24-25)27-9-14(26)21-13-4-2-1-3-12(13)16(18,19)20/h1-8H,9H2,(H,21,26).
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 413.81 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1132116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).