2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide

C17H15ClFN5OS — CID 1274078

IUPAC2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc(F)c(Cl)c1)NCCc1ccccc1
InChIInChI=1S/C17H15ClFN5OS/c18-14-10-13(6-7-15(14)19)24-17(21-22-23-24)26-11-16(25)20-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,25)
InChIKeyPSUWBJMQRHTNOV-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.91
Rot. Bonds7

About 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 1274078) has the molecular formula C17H15ClFN5OS and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID1274078
Molecular FormulaC17H15ClFN5OS
Molecular Weight391.86 g/mol
Exact Mass391.07
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc(F)c(Cl)c1)NCCc1ccccc1
InChIInChI=1S/C17H15ClFN5OS/c18-14-10-13(6-7-15(14)19)24-17(21-22-23-24)26-11-16(25)20-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,25)
InChIKeyPSUWBJMQRHTNOV-UHFFFAOYSA-N
XLogP2.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 1274078) is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide is O=C(CSc1nnnn1-c1ccc(F)c(Cl)c1)NCCc1ccccc1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is PSUWBJMQRHTNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5OS/c18-14-10-13(6-7-15(14)19)24-17(21-22-23-24)26-11-16(25)20-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,25).
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 391.86 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 1274078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).